4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide

C24H27F2N7O5 — CID 87958305

IUPAC4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCC1=CC(c2ccc(F)c(F)c2)N(C(=O)N(O)CCCN2CCN(c3cccc([N+](=O)[O-])n3)CC2)C(=O)N1
InChIInChI=1S/C24H27F2N7O5/c1-16-14-20(17-6-7-18(25)19(26)15-17)32(23(34)27-16)24(35)31(36)9-3-8-29-10-12-30(13-11-29)21-4-2-5-22(28-21)33(37)38/h2,4-7,14-15,20,36H,3,8-13H2,1H3,(H,27,34)
InChIKeyWENGGLCYMFGXHW-UHFFFAOYSA-N
MW531.52 g/mol
LogP3.26
Rot. Bonds7

About 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide

4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide (PubChem CID 87958305) has the molecular formula C24H27F2N7O5 and a molecular weight of 531.52 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide
PubChem CID87958305
Molecular FormulaC24H27F2N7O5
Molecular Weight531.52 g/mol
Exact Mass531.20
IUPAC Name4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide
SMILESCC1=CC(c2ccc(F)c(F)c2)N(C(=O)N(O)CCCN2CCN(c3cccc([N+](=O)[O-])n3)CC2)C(=O)N1
InChIInChI=1S/C24H27F2N7O5/c1-16-14-20(17-6-7-18(25)19(26)15-17)32(23(34)27-16)24(35)31(36)9-3-8-29-10-12-30(13-11-29)21-4-2-5-22(28-21)33(37)38/h2,4-7,14-15,20,36H,3,8-13H2,1H3,(H,27,34)
InChIKeyWENGGLCYMFGXHW-UHFFFAOYSA-N
XLogP3.26
TPSA135.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The IUPAC name of 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide (CID 87958305) is 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide is CC1=CC(c2ccc(F)c(F)c2)N(C(=O)N(O)CCCN2CCN(c3cccc([N+](=O)[O-])n3)CC2)C(=O)N1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
The InChIKey is WENGGLCYMFGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O5/c1-16-14-20(17-6-7-18(25)19(26)15-17)32(23(34)27-16)24(35)31(36)9-3-8-29-10-12-30(13-11-29)21-4-2-5-22(28-21)33(37)38/h2,4-7,14-15,20,36H,3,8-13H2,1H3,(H,27,34).
What are the key properties of 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide?
4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide has a molecular weight of 531.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N-hydroxy-6-methyl-N-[3-[4-(6-nitro-2-pyridinyl)piperazin-1-yl]propyl]-2-oxo-1,4-dihydropyrimidine-3-carboxamide is sourced from PubChem (CID 87958305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).