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

C17H21ClN6O2 — CID 71790130

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl
InChIInChI=1S/C17H21ClN6O2/c1-23-5-7-24(8-6-23)16-19-10-13(11-20-16)22-17(25)21-12-3-4-15(26-2)14(18)9-12/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25)
InChIKeyIGYKRYZACOWETA-UHFFFAOYSA-N
MW376.85 g/mol
LogP2.53
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (PubChem CID 71790130) has the molecular formula C17H21ClN6O2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
PubChem CID71790130
Molecular FormulaC17H21ClN6O2
Molecular Weight376.85 g/mol
Exact Mass376.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl
InChIInChI=1S/C17H21ClN6O2/c1-23-5-7-24(8-6-23)16-19-10-13(11-20-16)22-17(25)21-12-3-4-15(26-2)14(18)9-12/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25)
InChIKeyIGYKRYZACOWETA-UHFFFAOYSA-N
XLogP2.53
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea (CID 71790130) is 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is COc1ccc(NC(=O)Nc2cnc(N3CCN(C)CC3)nc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
The InChIKey is IGYKRYZACOWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O2/c1-23-5-7-24(8-6-23)16-19-10-13(11-20-16)22-17(25)21-12-3-4-15(26-2)14(18)9-12/h3-4,9-11H,5-8H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea?
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea has a molecular weight of 376.85 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea is sourced from PubChem (CID 71790130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).