7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

C13H14ClN3O3 — CID 106672517

IUPAC7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC(O)C(O)C2)nc2ccc(Cl)cn12
InChIInChI=1S/C13H14ClN3O3/c14-8-1-2-12-15-9(3-13(20)17(12)4-8)5-16-6-10(18)11(19)7-16/h1-4,10-11,18-19H,5-7H2
InChIKeyBLFCRIPKWFTFAZ-UHFFFAOYSA-N
MW295.73 g/mol
LogP-0.11
Rot. Bonds2

About 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 106672517) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID106672517
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CC(O)C(O)C2)nc2ccc(Cl)cn12
InChIInChI=1S/C13H14ClN3O3/c14-8-1-2-12-15-9(3-13(20)17(12)4-8)5-16-6-10(18)11(19)7-16/h1-4,10-11,18-19H,5-7H2
InChIKeyBLFCRIPKWFTFAZ-UHFFFAOYSA-N
XLogP-0.11
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;dihydrochloride
CID 154920609
7-chloro-2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672390
2-[(4-aminopiperidin-1-yl)methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119907105
7-chloro-2-[[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55627437
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 62063255
2-[[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 118788271
7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 146082591
7-chloro-2-[[(6S)-2,2,6-trimethylmorpholin-4-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95586169
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 106672517) is 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CC(O)C(O)C2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BLFCRIPKWFTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-8-1-2-12-15-9(3-13(20)17(12)4-8)5-16-6-10(18)11(19)7-16/h1-4,10-11,18-19H,5-7H2.
What are the key properties of 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 295.73 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 106672517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).