2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C19H18N4O3 — CID 133386983

IUPAC2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CC(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N4O3/c1-19(2)11-14(12-7-3-4-8-13(12)19)20-17-16(23(25)26)18(24)22-10-6-5-9-15(22)21-17/h3-10,14,20H,11H2,1-2H3
InChIKeyHCXGUZGNOWNOID-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133386983) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133386983
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC1(C)CC(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C19H18N4O3/c1-19(2)11-14(12-7-3-4-8-13(12)19)20-17-16(23(25)26)18(24)22-10-6-5-9-15(22)21-17/h3-10,14,20H,11H2,1-2H3
InChIKeyHCXGUZGNOWNOID-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133386983) is 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CC1(C)CC(Nc2nc3ccccn3c(=O)c2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HCXGUZGNOWNOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-19(2)11-14(12-7-3-4-8-13(12)19)20-17-16(23(25)26)18(24)22-10-6-5-9-15(22)21-17/h3-10,14,20H,11H2,1-2H3.
What are the key properties of 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 350.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133386983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).