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

C13H17ClN4O2 — CID 166692681

IUPAC5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
SMILESCOc1nc(Cl)nc2c1CN(CC1CCC(=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)
InChIKeyZPKKEOPCPHWAKP-UHFFFAOYSA-N
MW296.76 g/mol
LogP0.78
Rot. Bonds3

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

5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one (PubChem CID 166692681) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
PubChem CID166692681
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
SMILESCOc1nc(Cl)nc2c1CN(CC1CCC(=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)
InChIKeyZPKKEOPCPHWAKP-UHFFFAOYSA-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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Related Compounds

2-chloro-4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidinehydrochloride
CID 155820520
(S)-4-Methoxy-2-[(1-methyl-2-pyrrolidinyl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 154718165
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[1-(4-methylpiperidin-1-yl)butan-2-yl]acetamide
CID 16673946
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-(1-piperidin-1-ylbutan-2-yl)acetamide
CID 16674002
1-[(S)-3-(5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-yloxy)-pyrrolidin-1-yl]-propan-1-one
CID 57495348
1-[3-(5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one
CID 66653753
1-(2-chloro-4-propan-2-yloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 90868625
(2S)-2-[(4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 138610942
(3E)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
CID 138665643
1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665646
Pyrido[3,4-D]pyrimidine, 5,6,7,8-tetrahydro-4-methoxy-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]-
CID 156027833
(5S)-5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
CID 156822300

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one (CID 166692681) is 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 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one is COc1nc(Cl)nc2c1CN(CC1CCC(=O)N1)CC2.
What is the InChIKey of 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
The InChIKey is ZPKKEOPCPHWAKP-UHFFFAOYSA-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).
What are the key properties of 5-[(2-chloro-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one?
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 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 166692681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).