2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H18N4O4 — CID 96540634

IUPAC2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H](Cc1ccc(O)cc1)N(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-12(11-13-6-8-14(23)9-7-13)20(2)17-16(22(25)26)18(24)21-10-4-3-5-15(21)19-17/h3-10,12,23H,11H2,1-2H3/t12-/m1/s1
InChIKeyROBYMWCAQMFLPM-GFCCVEGCSA-N
MW354.37 g/mol
LogP2.38
Rot. Bonds5

About 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 96540634) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID96540634
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@H](Cc1ccc(O)cc1)N(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4/c1-12(11-13-6-8-14(23)9-7-13)20(2)17-16(22(25)26)18(24)21-10-4-3-5-15(21)19-17/h3-10,12,23H,11H2,1-2H3/t12-/m1/s1
InChIKeyROBYMWCAQMFLPM-GFCCVEGCSA-N
XLogP2.38
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
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

2-[benzyl(propyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133383863
2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 47807626
2-[(2-hydroxy-3-phenylpropyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133289939
2-[[(2R)-4-(dimethylamino)-3,3-dimethylbutan-2-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 95776941
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
N-(4-bromo-2-methylphenyl)-2-[methyl-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]acetamide
CID 46634586
propan-2-yl 2-methyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]propanoate
CID 133325499
2-[1-hydroxypropan-2-yl(methyl)amino]imidazo[1,2-a]pyridine-3-carbaldehyde
CID 104552444
2-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133332336
2-(2,5-dimethylpiperidin-1-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133333249
2-[4-(hydroxymethyl)piperidin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60504431
2-[methyl(propan-2-yl)amino]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 818165

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 96540634) is 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is C[C@H](Cc1ccc(O)cc1)N(C)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ROBYMWCAQMFLPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12(11-13-6-8-14(23)9-7-13)20(2)17-16(22(25)26)18(24)21-10-4-3-5-15(21)19-17/h3-10,12,23H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 354.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 96540634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).