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1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea

C29H23Cl5N10O2 — CID 161285929

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.Cc1cc(Nc2ccncc2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N6O.C12H9Cl3N4O/c1-10-8-15(22-11-4-6-20-7-5-11)24-16(21-10)25-17(26)23-12-2-3-13(18)14(19)9-12;1-6-4-10(15)18-11(16-6)19-12(20)17-7-2-3-8(13)9(14)5-7/h2-9H,1H3,(H3,20,21,22,23,24,25,26);2-5H,1H3,(H2,16,17,18,19,20)
InChIKeyVFSHQSLCSSGHHU-UHFFFAOYSA-N
MW720.84 g/mol
LogP9.26
Rot. Bonds6

About 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea

1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea (PubChem CID 161285929) has the molecular formula C29H23Cl5N10O2 and a molecular weight of 720.84 g/mol. Its IUPAC name is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
PubChem CID161285929
Molecular FormulaC29H23Cl5N10O2
Molecular Weight720.84 g/mol
Exact Mass718.04
IUPAC Name1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea
SMILESCc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.Cc1cc(Nc2ccncc2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H14Cl2N6O.C12H9Cl3N4O/c1-10-8-15(22-11-4-6-20-7-5-11)24-16(21-10)25-17(26)23-12-2-3-13(18)14(19)9-12;1-6-4-10(15)18-11(16-6)19-12(20)17-7-2-3-8(13)9(14)5-7/h2-9H,1H3,(H3,20,21,22,23,24,25,26);2-5H,1H3,(H2,16,17,18,19,20)
InChIKeyVFSHQSLCSSGHHU-UHFFFAOYSA-N
XLogP9.26
TPSA158.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.84
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea (CID 161285929) is 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea is Cc1cc(Cl)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.Cc1cc(Nc2ccncc2)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea?
The InChIKey is VFSHQSLCSSGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O.C12H9Cl3N4O/c1-10-8-15(22-11-4-6-20-7-5-11)24-16(21-10)25-17(26)23-12-2-3-13(18)14(19)9-12;1-6-4-10(15)18-11(16-6)19-12(20)17-7-2-3-8(13)9(14)5-7/h2-9H,1H3,(H3,20,21,22,23,24,25,26);2-5H,1H3,(H2,16,17,18,19,20).
What are the key properties of 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea?
1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea has a molecular weight of 720.84 g/mol, XLogP of 9.26, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylpyrimidin-2-yl)-3-(3,4-dichlorophenyl)urea;1-(3,4-dichlorophenyl)-3-[4-methyl-6-(pyridin-4-ylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 161285929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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