(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one

C13H17ClN4O2 — CID 156822300

IUPAC(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
SMILESCOc1nc(Cl)nc2c1CN(C[C@@H]1CCC(=O)N1)CC2
InChIInChI=1S/C13H17ClN4O2/c1-20-12-9-7-18(6-8-2-3-11(19)15-8)5-4-10(9)16-13(14)17-12/h8H,2-7H2,1H3,(H,15,19)/t8-/m0/s1
InChIKeyZPKKEOPCPHWAKP-QMMMGPOBSA-N
MW296.76 g/mol
LogP0.78
Rot. Bonds3

About (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one

(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one (PubChem CID 156822300) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
PubChem CID156822300
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
SMILESCOc1nc(Cl)nc2c1CN(C[C@@H]1CCC(=O)N1)CC2
InChIInChI=1S/C13H17ClN4O2/c1-20-12-9-7-18(6-8-2-3-11(19)15-8)5-4-10(9)16-13(14)17-12/h8H,2-7H2,1H3,(H,15,19)/t8-/m0/s1
InChIKeyZPKKEOPCPHWAKP-QMMMGPOBSA-N
XLogP0.78
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one (CID 156822300) is (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one is COc1nc(Cl)nc2c1CN(C[C@@H]1CCC(=O)N1)CC2.
What is the InChIKey of (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The InChIKey is ZPKKEOPCPHWAKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-20-12-9-7-18(6-8-2-3-11(19)15-8)5-4-10(9)16-13(14)17-12/h8H,2-7H2,1H3,(H,15,19)/t8-/m0/s1.
What are the key properties of (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one has a molecular weight of 296.76 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 156822300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).