1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

C16H19ClN6O — CID 90544025

IUPAC1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3cccc(Cl)c3)ncn2)CC1
InChIInChI=1S/C16H19ClN6O/c1-22-5-7-23(8-6-22)15-10-14(18-11-19-15)21-16(24)20-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3,(H2,18,19,20,21,24)
InChIKeyPZPWYWRFJUHLMG-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.53
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea

1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (PubChem CID 90544025) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
PubChem CID90544025
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
SMILESCN1CCN(c2cc(NC(=O)Nc3cccc(Cl)c3)ncn2)CC1
InChIInChI=1S/C16H19ClN6O/c1-22-5-7-23(8-6-22)15-10-14(18-11-19-15)21-16(24)20-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3,(H2,18,19,20,21,24)
InChIKeyPZPWYWRFJUHLMG-UHFFFAOYSA-N
XLogP2.53
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-(3-fluorophenyl)-3-(6-pyrrolidin-1-ylpyrimidin-4-yl)urea
CID 90545095
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)pyridazine-3-carboxamide
CID 109116216
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2-carboxamide
CID 90543989
1-(3,4-difluorophenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545478
1-(3-chloro-4-fluorophenyl)-3-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]urea
CID 90546264
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
3-chloro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544619
2-(2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543826
(E)-3-(2-chlorophenyl)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]prop-2-enamide
CID 71794814

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea (CID 90544025) is 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is CN1CCN(c2cc(NC(=O)Nc3cccc(Cl)c3)ncn2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
The InChIKey is PZPWYWRFJUHLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-22-5-7-23(8-6-22)15-10-14(18-11-19-15)21-16(24)20-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3,(H2,18,19,20,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea?
1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea has a molecular weight of 346.82 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea is sourced from PubChem (CID 90544025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).