2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C19H18N4O3 — CID 97248827

IUPAC2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1CCc2ccccc2[C@H]1Nc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3/c1-12-9-10-13-6-2-3-7-14(13)16(12)21-18-17(23(25)26)19(24)22-11-5-4-8-15(22)20-18/h2-8,11-12,16,21H,9-10H2,1H3/t12-,16+/m1/s1
InChIKeyOKVRPOFADPKMOZ-WBMJQRKESA-N
MW350.38 g/mol
LogP3.34
Rot. Bonds3

About 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 97248827) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID97248827
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1CCc2ccccc2[C@H]1Nc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3/c1-12-9-10-13-6-2-3-7-14(13)16(12)21-18-17(23(25)26)19(24)22-11-5-4-8-15(22)20-18/h2-8,11-12,16,21H,9-10H2,1H3/t12-,16+/m1/s1
InChIKeyOKVRPOFADPKMOZ-WBMJQRKESA-N
XLogP3.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 97248827) is 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is C[C@@H]1CCc2ccccc2[C@H]1Nc1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OKVRPOFADPKMOZ-WBMJQRKESA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12-9-10-13-6-2-3-7-14(13)16(12)21-18-17(23(25)26)19(24)22-11-5-4-8-15(22)20-18/h2-8,11-12,16,21H,9-10H2,1H3/t12-,16+/m1/s1.
What are the key properties of 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 97248827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).