2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C21H19N5O4S — CID 133312365

IUPAC2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(C)c(C(C)Nc3nc4ccccn4c(=O)c3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C21H19N5O4S/c1-12(18-13(2)23-20(31-18)14-7-9-15(30-3)10-8-14)22-19-17(26(28)29)21(27)25-11-5-4-6-16(25)24-19/h4-12,22H,1-3H3
InChIKeyJERKIIXYEDPUCO-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.22
Rot. Bonds6

About 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133312365) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133312365
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(C)c(C(C)Nc3nc4ccccn4c(=O)c3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C21H19N5O4S/c1-12(18-13(2)23-20(31-18)14-7-9-15(30-3)10-8-14)22-19-17(26(28)29)21(27)25-11-5-4-6-16(25)24-19/h4-12,22H,1-3H3
InChIKeyJERKIIXYEDPUCO-UHFFFAOYSA-N
XLogP4.22
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55545282
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
N-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]pyridin-2-amine
CID 133312372
propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 95789041
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[[(2S)-2-(4-methylpiperazin-1-yl)propyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 94751490
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
3-nitro-2-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 55729028

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133312365) is 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2nc(C)c(C(C)Nc3nc4ccccn4c(=O)c3[N+](=O)[O-])s2)cc1.
What is the InChIKey of 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JERKIIXYEDPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-12(18-13(2)23-20(31-18)14-7-9-15(30-3)10-8-14)22-19-17(26(28)29)21(27)25-11-5-4-6-16(25)24-19/h4-12,22H,1-3H3.
What are the key properties of 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 437.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133312365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).