1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea

C19H17Cl2N5O3 — CID 152685456

IUPAC1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1
InChIInChI=1S/C19H17Cl2N5O3/c1-28-12-6-11(7-13(8-12)29-2)24-16-9-17(23-10-22-16)25-19(27)26-18-14(20)4-3-5-15(18)21/h3-10H,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyZOLGXEOLIHKKHY-UHFFFAOYSA-N
MW434.28 g/mol
LogP5.19
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea

1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea (PubChem CID 152685456) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea
PubChem CID152685456
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1
InChIInChI=1S/C19H17Cl2N5O3/c1-28-12-6-11(7-13(8-12)29-2)24-16-9-17(23-10-22-16)25-19(27)26-18-14(20)4-3-5-15(18)21/h3-10H,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyZOLGXEOLIHKKHY-UHFFFAOYSA-N
XLogP5.19
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.28
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea (CID 152685456) is 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea is COc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea?
The InChIKey is ZOLGXEOLIHKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-28-12-6-11(7-13(8-12)29-2)24-16-9-17(23-10-22-16)25-19(27)26-18-14(20)4-3-5-15(18)21/h3-10H,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea?
1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea has a molecular weight of 434.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]urea is sourced from PubChem (CID 152685456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).