1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C21H32N4O — CID 95833055

IUPAC1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2
InChIInChI=1S/C21H32N4O/c1-15-18-10-6-12-24(14-17-8-4-3-5-9-17)21(18)23-20(22-15)19-11-7-13-25(19)16(2)26/h17,19H,3-14H2,1-2H3/t19-/m1/s1
InChIKeyOIANMIKRQSNEFF-LJQANCHMSA-N
MW356.51 g/mol
LogP3.80
Rot. Bonds3

About 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 95833055) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID95833055
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2
InChIInChI=1S/C21H32N4O/c1-15-18-10-6-12-24(14-17-8-4-3-5-9-17)21(18)23-20(22-15)19-11-7-13-25(19)16(2)26/h17,19H,3-14H2,1-2H3/t19-/m1/s1
InChIKeyOIANMIKRQSNEFF-LJQANCHMSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 95833055) is 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1c1nc(C)c2c(n1)N(CC1CCCCC1)CCC2.
What is the InChIKey of 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is OIANMIKRQSNEFF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N4O/c1-15-18-10-6-12-24(14-17-8-4-3-5-9-17)21(18)23-20(22-15)19-11-7-13-25(19)16(2)26/h17,19H,3-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 356.51 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[8-(cyclohexylmethyl)-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95833055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).