8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one

C17H21N3O4 — CID 155294787

IUPAC8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one
SMILESCOc1ccccc1C1CC(=O)N2CC(C)(C)CNC2=C1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-17(2)9-18-16-15(20(22)23)12(8-14(21)19(16)10-17)11-6-4-5-7-13(11)24-3/h4-7,12,18H,8-10H2,1-3H3
InChIKeyHALXLDWHZZOQSY-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.09
Rot. Bonds3

About 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one

8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one (PubChem CID 155294787) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one.

Molecular Properties

Compound Name8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one
PubChem CID155294787
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one
SMILESCOc1ccccc1C1CC(=O)N2CC(C)(C)CNC2=C1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4/c1-17(2)9-18-16-15(20(22)23)12(8-14(21)19(16)10-17)11-6-4-5-7-13(11)24-3/h4-7,12,18H,8-10H2,1-3H3
InChIKeyHALXLDWHZZOQSY-UHFFFAOYSA-N
XLogP2.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one?
The IUPAC name of 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one (CID 155294787) is 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one.
What is the SMILES notation for 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one?
The canonical SMILES for 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one is COc1ccccc1C1CC(=O)N2CC(C)(C)CNC2=C1[N+](=O)[O-].
What is the InChIKey of 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one?
The InChIKey is HALXLDWHZZOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(2)9-18-16-15(20(22)23)12(8-14(21)19(16)10-17)11-6-4-5-7-13(11)24-3/h4-7,12,18H,8-10H2,1-3H3.
What are the key properties of 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one?
8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one has a molecular weight of 331.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyphenyl)-3,3-dimethyl-9-nitro-2,4,7,8-tetrahydro-1H-pyrido[1,2-a]pyrimidin-6-one is sourced from PubChem (CID 155294787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).