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

C56H56Cl4N18O10 — CID 172985475

IUPAC1-[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
SMILESCCCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C20H19ClN6O4.C19H16Cl2N6O3.C17H21ClN6O3/c1-29-13-5-3-12(4-6-13)26-20(28)27-17-8-7-14(9-16(17)21)31-19-15(10-25-30-2)18(22)23-11-24-19;1-29-25-9-14-17(22)23-10-24-18(14)30-13-6-7-16(15(21)8-13)27-19(28)26-12-4-2-11(20)3-5-12;1-3-4-7-20-17(25)24-14-6-5-11(8-13(14)18)27-16-12(9-23-26-2)15(19)21-10-22-16/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28);2-10H,1H3,(H2,22,23,24)(H2,26,27,28);5-6,8-10H,3-4,7H2,1-2H3,(H2,19,21,22)(H2,20,24,25)/b25-10+;25-9+;23-9+
InChIKeyLILUUIDEGYDLHG-AQFVTUFXSA-N
MW1282.99 g/mol
LogP12.33
Rot. Bonds21

About 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

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 (PubChem CID 172985475) has the molecular formula C56H56Cl4N18O10 and a molecular weight of 1282.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID172985475
Molecular FormulaC56H56Cl4N18O10
Molecular Weight1282.99 g/mol
Exact Mass1280.32
IUPAC Name1-[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
SMILESCCCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(OC)cc2)c(Cl)c1
InChIInChI=1S/C20H19ClN6O4.C19H16Cl2N6O3.C17H21ClN6O3/c1-29-13-5-3-12(4-6-13)26-20(28)27-17-8-7-14(9-16(17)21)31-19-15(10-25-30-2)18(22)23-11-24-19;1-29-25-9-14-17(22)23-10-24-18(14)30-13-6-7-16(15(21)8-13)27-19(28)26-12-4-2-11(20)3-5-12;1-3-4-7-20-17(25)24-14-6-5-11(8-13(14)18)27-16-12(9-23-26-2)15(19)21-10-22-16/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28);2-10H,1H3,(H2,22,23,24)(H2,26,27,28);5-6,8-10H,3-4,7H2,1-2H3,(H2,19,21,22)(H2,20,24,25)/b25-10+;25-9+;23-9+
InChIKeyLILUUIDEGYDLHG-AQFVTUFXSA-N
XLogP12.33
TPSA380.48 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.99
LogP ≤ 512.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

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-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1Cl.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)c(Cl)c1.CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(OC)cc2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is LILUUIDEGYDLHG-AQFVTUFXSA-N. The full InChI is InChI=1S/C20H19ClN6O4.C19H16Cl2N6O3.C17H21ClN6O3/c1-29-13-5-3-12(4-6-13)26-20(28)27-17-8-7-14(9-16(17)21)31-19-15(10-25-30-2)18(22)23-11-24-19;1-29-25-9-14-17(22)23-10-24-18(14)30-13-6-7-16(15(21)8-13)27-19(28)26-12-4-2-11(20)3-5-12;1-3-4-7-20-17(25)24-14-6-5-11(8-13(14)18)27-16-12(9-23-26-2)15(19)21-10-22-16/h3-11H,1-2H3,(H2,22,23,24)(H2,26,27,28);2-10H,1H3,(H2,22,23,24)(H2,26,27,28);5-6,8-10H,3-4,7H2,1-2H3,(H2,19,21,22)(H2,20,24,25)/b25-10+;25-9+;23-9+.
What are the key properties of 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?
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 has a molecular weight of 1282.99 g/mol, XLogP of 12.33, 21 rotatable bonds, 9 hydrogen bond donors, and 22 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-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 is sourced from PubChem (CID 172985475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).