2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H22N4O4 — CID 97070706

IUPAC2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(C)[C@H]1OCC[C@H]1CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-17(2,3)14-11(7-9-25-14)10-18-15-13(21(23)24)16(22)20-8-5-4-6-12(20)19-15/h4-6,8,11,14,18H,7,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyKHQRUCINOLGXMC-FZMZJTMJSA-N
MW346.39 g/mol
LogP2.47
Rot. Bonds4

About 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 97070706) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID97070706
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)(C)[C@H]1OCC[C@H]1CNc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O4/c1-17(2,3)14-11(7-9-25-14)10-18-15-13(21(23)24)16(22)20-8-5-4-6-12(20)19-15/h4-6,8,11,14,18H,7,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyKHQRUCINOLGXMC-FZMZJTMJSA-N
XLogP2.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.47
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-(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
2-[(4-methylphenyl)methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46517906
3-nitro-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]pyrido[1,2-a]pyrimidin-4-one
CID 46531732
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 92864355
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
3-nitro-2-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methylamino]pyrido[1,2-a]pyrimidin-4-one
CID 137271845
2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 97248827
2-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 75394125
2-[[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55523142
2-[[2-(hydroxymethyl)phenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 60563420

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 97070706) is 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC(C)(C)[C@H]1OCC[C@H]1CNc1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KHQRUCINOLGXMC-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)14-11(7-9-25-14)10-18-15-13(21(23)24)16(22)20-8-5-4-6-12(20)19-15/h4-6,8,11,14,18H,7,9-10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 346.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-tert-butyloxolan-3-yl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 97070706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).