4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

C16H15F2N7O4 — CID 178041828

IUPAC4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(-c3ccc([N+](=O)[O-])c(N4CCNCC4)n3)c2C(C(F)F)O1
InChIInChI=1S/C16H15F2N7O4/c17-13(18)12-10-11(20-7-21-14(10)23-16(26)29-12)8-1-2-9(25(27)28)15(22-8)24-5-3-19-4-6-24/h1-2,7,12-13,19H,3-6H2,(H,20,21,23,26)
InChIKeyFWOCHPNVGNOTBI-UHFFFAOYSA-N
MW407.34 g/mol
LogP1.72
Rot. Bonds4

About 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one

4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 178041828) has the molecular formula C16H15F2N7O4 and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID178041828
Molecular FormulaC16H15F2N7O4
Molecular Weight407.34 g/mol
Exact Mass407.12
IUPAC Name4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
SMILESO=C1Nc2ncnc(-c3ccc([N+](=O)[O-])c(N4CCNCC4)n3)c2C(C(F)F)O1
InChIInChI=1S/C16H15F2N7O4/c17-13(18)12-10-11(20-7-21-14(10)23-16(26)29-12)8-1-2-9(25(27)28)15(22-8)24-5-3-19-4-6-24/h1-2,7,12-13,19H,3-6H2,(H,20,21,23,26)
InChIKeyFWOCHPNVGNOTBI-UHFFFAOYSA-N
XLogP1.72
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
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

5-nitro-6-piperazin-1-ylpyridin-2-amine
CID 80837104
(4R)-5-[6-(2,6-diazabicyclo[3.2.1]octan-6-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042224
1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
CID 113286359
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
(4R)-4-(1,1-difluoroethyl)-5-[6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042270
(4S)-5-(2,5-diazabicyclo[4.1.0]heptan-2-yl)-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 154663225
6-(3,6-dihydro-2H-pyran-4-yl)-2-(4-methylpiperidin-1-yl)-3-nitropyridine
CID 58638505
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
N,N-diethyl-3-nitro-6-piperazin-1-ylpyridin-2-amine
CID 14654938
1-(4-nitro-2-phenylfuran-3-yl)piperazine
CID 91379804
5-methyl-4-(3-piperazin-1-ylphenyl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one;dihydrochloride
CID 166108978
5-[4-(fluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-[fluoro(phosphanyl)methyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041615

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one (CID 178041828) is 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is O=C1Nc2ncnc(-c3ccc([N+](=O)[O-])c(N4CCNCC4)n3)c2C(C(F)F)O1.
What is the InChIKey of 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is FWOCHPNVGNOTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N7O4/c17-13(18)12-10-11(20-7-21-14(10)23-16(26)29-12)8-1-2-9(25(27)28)15(22-8)24-5-3-19-4-6-24/h1-2,7,12-13,19H,3-6H2,(H,20,21,23,26).
What are the key properties of 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one?
4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 407.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-(5-nitro-6-piperazin-1-yl-2-pyridinyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 178041828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).