2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

C24H31N5O3 — CID 144828571

IUPAC2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC=C/C(=C\CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C24H31N5O3/c1-3-12-20(4-2)29(21-13-8-7-9-14-21)24-26-17-19(18-27-24)23(31)25-16-11-6-5-10-15-22(30)28-32/h4,7-9,12-14,17-18,32H,2-3,5-6,10-11,15-16H2,1H3,(H,25,31)(H,28,30)/b20-12+
InChIKeyRCBJFRGAHMAKNP-UDWIEESQSA-N
MW437.54 g/mol
LogP4.28
Rot. Bonds13

About 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 144828571) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID144828571
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC=C/C(=C\CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C24H31N5O3/c1-3-12-20(4-2)29(21-13-8-7-9-14-21)24-26-17-19(18-27-24)23(31)25-16-11-6-5-10-15-22(30)28-32/h4,7-9,12-14,17-18,32H,2-3,5-6,10-11,15-16H2,1H3,(H,25,31)(H,28,30)/b20-12+
InChIKeyRCBJFRGAHMAKNP-UDWIEESQSA-N
XLogP4.28
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
CID 145387976
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
CID 53340427
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2,6-dimethylphenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide;N-[7-(hydroxyamino)-7-oxoheptyl]-2-(N-phenylanilino)pyrimidine-5-carboxamide
CID 158723692
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
CID 144754938
4-(dimethylamino)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 3811
4-(N-acetylanilino)-N-[7-(methylamino)-7-oxoheptyl]benzamide
CID 90163616
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
N-hydroxy-7-[[2-oxo-2-(N-phenylanilino)ethyl]amino]heptanamide
CID 87607190
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-hydroxy-4-phenylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 87356098
2-(N-(2-chlorophenyl)anilino)-N-(7-oxoheptyl)pyrimidine-5-carboxamide
CID 144828646
N-[2-(dimethylamino)ethyl]-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109252763
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(4-methoxy-N-(4-methoxyphenyl)anilino)benzamide
CID 53340782

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 144828571) is 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is C=C/C(=C\CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is RCBJFRGAHMAKNP-UDWIEESQSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-3-12-20(4-2)29(21-13-8-7-9-14-21)24-26-17-19(18-27-24)23(31)25-16-11-6-5-10-15-22(30)28-32/h4,7-9,12-14,17-18,32H,2-3,5-6,10-11,15-16H2,1H3,(H,25,31)(H,28,30)/b20-12+.
What are the key properties of 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.28, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 144828571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).