1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea

C20H22N6O2 — CID 158702562

IUPAC1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
SMILESCC(=O)CCCNc1cc(C)nc(NC(=O)Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C20H22N6O2/c1-13-11-18(22-10-3-5-14(2)27)25-19(23-13)26-20(28)24-16-7-8-17-15(12-16)6-4-9-21-17/h4,6-9,11-12H,3,5,10H2,1-2H3,(H3,22,23,24,25,26,28)
InChIKeyMANVTNASVGGRBA-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.76
Rot. Bonds7

About 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea

1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea (PubChem CID 158702562) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea.

Molecular Properties

Compound Name1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
PubChem CID158702562
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
SMILESCC(=O)CCCNc1cc(C)nc(NC(=O)Nc2ccc3ncccc3c2)n1
InChIInChI=1S/C20H22N6O2/c1-13-11-18(22-10-3-5-14(2)27)25-19(23-13)26-20(28)24-16-7-8-17-15(12-16)6-4-9-21-17/h4,6-9,11-12H,3,5,10H2,1-2H3,(H3,22,23,24,25,26,28)
InChIKeyMANVTNASVGGRBA-UHFFFAOYSA-N
XLogP3.76
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
methyl 4-(quinolin-6-ylamino)butanoate
CID 82539291
2-chloro-N-quinolin-6-ylacetamide
CID 3144388
1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 147019102
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
ethyl 4-(quinolin-6-ylcarbamoylamino)benzoate
CID 165177435

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea?
The IUPAC name of 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea (CID 158702562) is 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea.
What is the SMILES notation for 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea?
The canonical SMILES for 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea is CC(=O)CCCNc1cc(C)nc(NC(=O)Nc2ccc3ncccc3c2)n1.
What is the InChIKey of 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea?
The InChIKey is MANVTNASVGGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-11-18(22-10-3-5-14(2)27)25-19(23-13)26-20(28)24-16-7-8-17-15(12-16)6-4-9-21-17/h4,6-9,11-12H,3,5,10H2,1-2H3,(H3,22,23,24,25,26,28).
What are the key properties of 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea?
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea has a molecular weight of 378.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea is sourced from PubChem (CID 158702562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).