1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea

C53H64Cl3N19O10 — CID 172953942

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCO)c(Cl)c1
InChIInChI=1S/C21H28ClN7O3.C16H19ClN6O4.C16H17ClN6O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29;1-26-22-8-11-14(18)20-9-21-15(11)27-10-3-4-13(12(17)7-10)23-16(25)19-5-2-6-24;1-25-21-7-11-14(18)19-8-20-15(11)26-10-4-5-13(12(17)6-10)23-16(24)22-9-2-3-9/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30);3-4,7-9,24H,2,5-6H2,1H3,(H2,18,20,21)(H2,19,23,25);4-9H,2-3H2,1H3,(H2,18,19,20)(H2,22,23,24)/b27-13+;22-8+;21-7+
InChIKeyPHIMYFQTWYSOJB-BEWPRXSSSA-N
MW1233.58 g/mol
LogP8.24
Rot. Bonds24

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 172953942) has the molecular formula C53H64Cl3N19O10 and a molecular weight of 1233.58 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID172953942
Molecular FormulaC53H64Cl3N19O10
Molecular Weight1233.58 g/mol
Exact Mass1231.41
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCO)c(Cl)c1
InChIInChI=1S/C21H28ClN7O3.C16H19ClN6O4.C16H17ClN6O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29;1-26-22-8-11-14(18)20-9-21-15(11)27-10-3-4-13(12(17)7-10)23-16(25)19-5-2-6-24;1-25-21-7-11-14(18)19-8-20-15(11)26-10-4-5-13(12(17)6-10)23-16(24)22-9-2-3-9/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30);3-4,7-9,24H,2,5-6H2,1H3,(H2,18,20,21)(H2,19,23,25);4-9H,2-3H2,1H3,(H2,18,19,20)(H2,22,23,24)/b27-13+;22-8+;21-7+
InChIKeyPHIMYFQTWYSOJB-BEWPRXSSSA-N
XLogP8.24
TPSA394.72 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001233.58
LogP ≤ 58.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea with MolForge

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Related Compounds

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-butylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-chlorophenyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-methoxyphenyl)urea
CID 172985475
[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-chlorophenyl]carbamic acid
CID 90889060
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
CID 44511605
methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate
CID 67413598
6-(4-amino-3-chlorophenoxy)-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
CID 59003787
1-[2-chloro-4-[(5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 71013862
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
1-[2-chloro-4-[6-[4-(2-pyrrolidin-1-ylpropoxy)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 67203446
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-2-nitrophenyl]-3-(3-piperidin-1-ylpropyl)urea
CID 58738969
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-morpholin-4-ylethoxy)quinoline-5-carboxamide
CID 67418690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea (CID 172953942) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NC2CC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCCN2CCCC2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)NCCCO)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is PHIMYFQTWYSOJB-BEWPRXSSSA-N. The full InChI is InChI=1S/C21H28ClN7O3.C16H19ClN6O4.C16H17ClN6O3/c1-31-27-13-16-19(23)25-14-26-20(16)32-15-6-7-18(17(22)12-15)28-21(30)24-8-2-3-9-29-10-4-5-11-29;1-26-22-8-11-14(18)20-9-21-15(11)27-10-3-4-13(12(17)7-10)23-16(25)19-5-2-6-24;1-25-21-7-11-14(18)19-8-20-15(11)26-10-4-5-13(12(17)6-10)23-16(24)22-9-2-3-9/h6-7,12-14H,2-5,8-11H2,1H3,(H2,23,25,26)(H2,24,28,30);3-4,7-9,24H,2,5-6H2,1H3,(H2,18,20,21)(H2,19,23,25);4-9H,2-3H2,1H3,(H2,18,19,20)(H2,22,23,24)/b27-13+;22-8+;21-7+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 1233.58 g/mol, XLogP of 8.24, 24 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-hydroxypropyl)urea;1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(4-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 172953942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).