1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one

C13H13ClN4O3S — CID 155666820

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
SMILESCc1cc(=O)n2c(c1[N+](=O)[O-])N(Cc1cnc(Cl)s1)CCC2
InChIInChI=1S/C13H13ClN4O3S/c1-8-5-10(19)17-4-2-3-16(12(17)11(8)18(20)21)7-9-6-15-13(14)22-9/h5-6H,2-4,7H2,1H3
InChIKeyJMMVVFGXRYOVFP-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.59
Rot. Bonds3

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one (PubChem CID 155666820) has the molecular formula C13H13ClN4O3S and a molecular weight of 340.79 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
PubChem CID155666820
Molecular FormulaC13H13ClN4O3S
Molecular Weight340.79 g/mol
Exact Mass340.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
SMILESCc1cc(=O)n2c(c1[N+](=O)[O-])N(Cc1cnc(Cl)s1)CCC2
InChIInChI=1S/C13H13ClN4O3S/c1-8-5-10(19)17-4-2-3-16(12(17)11(8)18(20)21)7-9-6-15-13(14)22-9/h5-6H,2-4,7H2,1H3
InChIKeyJMMVVFGXRYOVFP-UHFFFAOYSA-N
XLogP2.59
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666837
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperidin-2-one
CID 104680079
(NZ)-N-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-diazinan-2-ylidene]nitramide
CID 135852985
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666849
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine
CID 141449787
N-[4-[(2-chloro-1,3-thiazol-5-yl)methyl]morpholin-3-ylidene]nitramide
CID 72584491
(3Z)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(nitromethylidene)morpholine
CID 22946078
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
CID 79764356
2-chloro-5-[[6-(2-methylbutan-2-yl)-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-1-yl]methyl]-1,3-thiazole
CID 14014173
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
CID 46236537
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79765240
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methylazepan-2-one
CID 79764355

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one (CID 155666820) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one is Cc1cc(=O)n2c(c1[N+](=O)[O-])N(Cc1cnc(Cl)s1)CCC2.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one?
The InChIKey is JMMVVFGXRYOVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S/c1-8-5-10(19)17-4-2-3-16(12(17)11(8)18(20)21)7-9-6-15-13(14)22-9/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one has a molecular weight of 340.79 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-8-methyl-9-nitro-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one is sourced from PubChem (CID 155666820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).