2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal

C20H21ClN4O2 — CID 91429644

IUPAC2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal
SMILESCC(C)CC(C=O)Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C20H21ClN4O2/c1-12(2)8-14(11-26)23-20-22-10-13-9-16(15-6-4-5-7-17(15)21)19(27)25(3)18(13)24-20/h4-7,9-12,14H,8H2,1-3H3,(H,22,23,24)
InChIKeyXYZYWUFXUQDITE-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.67
Rot. Bonds6

About 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal

2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal (PubChem CID 91429644) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal.

Molecular Properties

Compound Name2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal
PubChem CID91429644
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal
SMILESCC(C)CC(C=O)Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1
InChIInChI=1S/C20H21ClN4O2/c1-12(2)8-14(11-26)23-20-22-10-13-9-16(15-6-4-5-7-17(15)21)19(27)25(3)18(13)24-20/h4-7,9-12,14H,8H2,1-3H3,(H,22,23,24)
InChIKeyXYZYWUFXUQDITE-UHFFFAOYSA-N
XLogP3.67
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propanal
CID 91241360
6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylbutan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162314511
2-anilino-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 141354763
6-(2-chlorophenyl)-8-methyl-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 135381982
2-amino-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 141354765
2-[(4-aminocyclohexyl)methylamino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 142118156
6-(2-chlorophenyl)-2-(3-ethylsulfanylpropylamino)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 163954555
(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane
CID 159279031
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
6-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 158854556
[4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclohexyl] methyl carbonate;hydrochloride
CID 162319048
6-(2-chlorophenyl)-8-(2-methylpropylamino)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;ethane
CID 142118172

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal?
The IUPAC name of 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal (CID 91429644) is 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal.
What is the SMILES notation for 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal?
The canonical SMILES for 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal is CC(C)CC(C=O)Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1.
What is the InChIKey of 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal?
The InChIKey is XYZYWUFXUQDITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-12(2)8-14(11-26)23-20-22-10-13-9-16(15-6-4-5-7-17(15)21)19(27)25(3)18(13)24-20/h4-7,9-12,14H,8H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal?
2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal has a molecular weight of 384.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal is sourced from PubChem (CID 91429644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).