1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea

C18H23ClN6O3 — CID 91968122

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1cc(OC)c(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl
InChIInChI=1S/C18H23ClN6O3/c1-24-4-6-25(7-5-24)17-20-10-12(11-21-17)22-18(26)23-14-8-13(19)15(27-2)9-16(14)28-3/h8-11H,4-7H2,1-3H3,(H2,22,23,26)
InChIKeyZPGRLOJKFKBRPI-UHFFFAOYSA-N
MW406.87 g/mol
LogP2.54
Rot. Bonds5

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 91968122) has the molecular formula C18H23ClN6O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID91968122
Molecular FormulaC18H23ClN6O3
Molecular Weight406.87 g/mol
Exact Mass406.15
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1cc(OC)c(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl
InChIInChI=1S/C18H23ClN6O3/c1-24-4-6-25(7-5-24)17-20-10-12(11-21-17)22-18(26)23-14-8-13(19)15(27-2)9-16(14)28-3/h8-11H,4-7H2,1-3H3,(H2,22,23,26)
InChIKeyZPGRLOJKFKBRPI-UHFFFAOYSA-N
XLogP2.54
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 71790148
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699057
N-(3-chloro-4-methoxyphenyl)-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 155532047
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55809472
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
2-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 91967926
2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 122299176
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
N-(4-chloro-2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116283
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-difluorophenyl)urea
CID 54161267
1-(5-chloro-2,4-dimethoxyphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053113

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 91968122) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is COc1cc(OC)c(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is ZPGRLOJKFKBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3/c1-24-4-6-25(7-5-24)17-20-10-12(11-21-17)22-18(26)23-14-8-13(19)15(27-2)9-16(14)28-3/h8-11H,4-7H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 406.87 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 91968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).