propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

C21H22N4O5 — CID 95789041

IUPACpropan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCc1ccc([C@@H](CC(=O)OC(C)C)Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O5/c1-13(2)30-18(26)12-16(15-9-7-14(3)8-10-15)22-20-19(25(28)29)21(27)24-11-5-4-6-17(24)23-20/h4-11,13,16,22H,12H2,1-3H3/t16-/m1/s1
InChIKeyUVJWEMYYSNCBJB-MRXNPFEDSA-N
MW410.43 g/mol
LogP3.41
Rot. Bonds7

About propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate

propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (PubChem CID 95789041) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
PubChem CID95789041
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Namepropan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
SMILESCc1ccc([C@@H](CC(=O)OC(C)C)Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C21H22N4O5/c1-13(2)30-18(26)12-16(15-9-7-14(3)8-10-15)22-20-19(25(28)29)21(27)24-11-5-4-6-17(24)23-20/h4-11,13,16,22H,12H2,1-3H3/t16-/m1/s1
InChIKeyUVJWEMYYSNCBJB-MRXNPFEDSA-N
XLogP3.41
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
2-[1-(1-benzofuran-2-yl)ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55545282
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
2-[[(R)-cyclopropyl(phenyl)methyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92845226
3-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]pyrido[1,2-a]pyrimidin-4-one
CID 133413478
2-[[(1S)-1-cyclohexyl-3-hydroxypropyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95344783
2-[1-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133312365
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-(cyclopropylmethylamino)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47151503
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The IUPAC name of propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate (CID 95789041) is propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The canonical SMILES for propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is Cc1ccc([C@@H](CC(=O)OC(C)C)Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
The InChIKey is UVJWEMYYSNCBJB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13(2)30-18(26)12-16(15-9-7-14(3)8-10-15)22-20-19(25(28)29)21(27)24-11-5-4-6-17(24)23-20/h4-11,13,16,22H,12H2,1-3H3/t16-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate?
propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate has a molecular weight of 410.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-(4-methylphenyl)-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 95789041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).