2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H16F2N4O5 — CID 60507356

IUPAC2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1cc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O5/c1-2-28-13-9-11(6-7-12(13)29-18(19)20)10-21-16-15(24(26)27)17(25)23-8-4-3-5-14(23)22-16/h3-9,18,21H,2,10H2,1H3
InChIKeyPFPUPPVSLXHPQT-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.21
Rot. Bonds8

About 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 60507356) has the molecular formula C18H16F2N4O5 and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID60507356
Molecular FormulaC18H16F2N4O5
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCOc1cc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C18H16F2N4O5/c1-2-28-13-9-11(6-7-12(13)29-18(19)20)10-21-16-15(24(26)27)17(25)23-8-4-3-5-14(23)22-16/h3-9,18,21H,2,10H2,1H3
InChIKeyPFPUPPVSLXHPQT-UHFFFAOYSA-N
XLogP3.21
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 60507356) is 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CCOc1cc(CNc2nc3ccccn3c(=O)c2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PFPUPPVSLXHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O5/c1-2-28-13-9-11(6-7-12(13)29-18(19)20)10-21-16-15(24(26)27)17(25)23-8-4-3-5-14(23)22-16/h3-9,18,21H,2,10H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 406.35 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 60507356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).