3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one

C19H19N3O4 — CID 42943719

IUPAC3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-2-3-4-7-14-9-11-15(12-10-14)26-18-17(22(24)25)19(23)21-13-6-5-8-16(21)20-18/h5-6,8-13H,2-4,7H2,1H3
InChIKeyMKCANRRJKFJCPT-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.13
Rot. Bonds7

About 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 42943719) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one
PubChem CID42943719
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one
SMILESCCCCCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-2-3-4-7-14-9-11-15(12-10-14)26-18-17(22(24)25)19(23)21-13-6-5-8-16(21)20-18/h5-6,8-13H,2-4,7H2,1H3
InChIKeyMKCANRRJKFJCPT-UHFFFAOYSA-N
XLogP4.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one (CID 42943719) is 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one is CCCCCc1ccc(Oc2nc3ccccn3c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MKCANRRJKFJCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-3-4-7-14-9-11-15(12-10-14)26-18-17(22(24)25)19(23)21-13-6-5-8-16(21)20-18/h5-6,8-13H,2-4,7H2,1H3.
What are the key properties of 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one?
3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 353.38 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(4-pentylphenoxy)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42943719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).