1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea

C20H19ClN6O3 — CID 44511605

IUPAC1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C20H19ClN6O3/c1-12-4-3-5-13(8-12)26-20(28)27-17-7-6-14(9-16(17)21)30-19-15(10-25-29-2)18(22)23-11-24-19/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28)/b25-10+
InChIKeyXMXAHOLONWPAOQ-KIBLKLHPSA-N
MW426.86 g/mol
LogP4.44
Rot. Bonds6

About 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea

1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea (PubChem CID 44511605) has the molecular formula C20H19ClN6O3 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
PubChem CID44511605
Molecular FormulaC20H19ClN6O3
Molecular Weight426.86 g/mol
Exact Mass426.12
IUPAC Name1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(C)c2)c(Cl)c1
InChIInChI=1S/C20H19ClN6O3/c1-12-4-3-5-13(8-12)26-20(28)27-17-7-6-14(9-16(17)21)30-19-15(10-25-29-2)18(22)23-11-24-19/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28)/b25-10+
InChIKeyXMXAHOLONWPAOQ-KIBLKLHPSA-N
XLogP4.44
TPSA123.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-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-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxyphenyl] N-ethylcarbamate
CID 44511486
5-(methoxyiminomethyl)-6-quinolin-7-yloxypyrimidin-4-amine
CID 74077314
5-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-2-methyl-N-propan-2-ylindole-1-carboxamide
CID 75037926
1-[2-chloro-4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)oxyphenyl]-3-(4-methylphenyl)urea
CID 164900895
1-(4-methoxy-2-methylphenyl)-3-(3-methylphenyl)urea
CID 46860185
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52941625
methyl 4-amino-6-[3-chloro-4-(cyclohexylcarbamoylamino)phenoxy]pyrimidine-5-carboximidate
CID 67413598
1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 10388406

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea (CID 44511605) is 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(C)c2)c(Cl)c1.
What is the InChIKey of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is XMXAHOLONWPAOQ-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-12-4-3-5-13(8-12)26-20(28)27-17-7-6-14(9-16(17)21)30-19-15(10-25-29-2)18(22)23-11-24-19/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28)/b25-10+.
What are the key properties of 1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea?
1-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-2-chlorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 426.86 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-methylphenyl)urea is sourced from PubChem (CID 44511605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).