(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C19H15F2N3O7 — CID 46675901

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3cccc(C)c3n2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2N3O7/c1-10-4-3-5-23-16(25)6-11(22-17(10)23)9-30-18(26)12-7-14(29-2)15(31-19(20)21)8-13(12)24(27)28/h3-8,19H,9H2,1-2H3
InChIKeyIBXCXIPUVYQAQT-UHFFFAOYSA-N
MW435.34 g/mol
LogP2.88
Rot. Bonds7

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 46675901) has the molecular formula C19H15F2N3O7 and a molecular weight of 435.34 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID46675901
Molecular FormulaC19H15F2N3O7
Molecular Weight435.34 g/mol
Exact Mass435.09
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3cccc(C)c3n2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2N3O7/c1-10-4-3-5-23-16(25)6-11(22-17(10)23)9-30-18(26)12-7-14(29-2)15(31-19(20)21)8-13(12)24(27)28/h3-8,19H,9H2,1-2H3
InChIKeyIBXCXIPUVYQAQT-UHFFFAOYSA-N
XLogP2.88
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
(3-fluorophenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676068
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 46805830
2-[[3-(difluoromethoxy)-4-methoxyanilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 47020689
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
(5-chloro-2-methoxyphenyl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676029
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 46675901) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2cc(=O)n3cccc(C)c3n2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is IBXCXIPUVYQAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O7/c1-10-4-3-5-23-16(25)6-11(22-17(10)23)9-30-18(26)12-7-14(29-2)15(31-19(20)21)8-13(12)24(27)28/h3-8,19H,9H2,1-2H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 435.34 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46675901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).