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

C16H20N6O — CID 90544020

IUPAC1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccccc3)ncn2)CC1
InChIInChI=1S/C16H20N6O/c1-21-7-9-22(10-8-21)15-11-14(17-12-18-15)20-16(23)19-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19,20,23)
InChIKeyZQOCSTROUYELSC-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.87
Rot. Bonds3

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

1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea (PubChem CID 90544020) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
PubChem CID90544020
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
SMILESCN1CCN(c2cc(NC(=O)Nc3ccccc3)ncn2)CC1
InChIInChI=1S/C16H20N6O/c1-21-7-9-22(10-8-21)15-11-14(17-12-18-15)20-16(23)19-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19,20,23)
InChIKeyZQOCSTROUYELSC-UHFFFAOYSA-N
XLogP1.87
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
1-(3-chlorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544025
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036
1-(4-ethylphenyl)-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545509
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylpropanamide
CID 90543791
2-methoxy-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543765
1-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90545480
2-(2-methoxyphenoxy)-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetamide
CID 90543826
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90543726
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrimidine-2-carboxamide
CID 90543989
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-phenoxypropanamide
CID 90543811
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylsulfanylpropanamide
CID 90543746

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea?
The IUPAC name of 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea (CID 90544020) is 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea.
What is the SMILES notation for 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea?
The canonical SMILES for 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea is CN1CCN(c2cc(NC(=O)Nc3ccccc3)ncn2)CC1.
What is the InChIKey of 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea?
The InChIKey is ZQOCSTROUYELSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-21-7-9-22(10-8-21)15-11-14(17-12-18-15)20-16(23)19-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,17,18,19,20,23).
What are the key properties of 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea?
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea has a molecular weight of 312.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea is sourced from PubChem (CID 90544020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).