2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

C24H30ClN5O3 — CID 145387976

IUPAC2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC=C/C(=C(/Cl)CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C24H30ClN5O3/c1-3-20(25)21(4-2)30(19-12-8-7-9-13-19)24-27-16-18(17-28-24)23(32)26-15-11-6-5-10-14-22(31)29-33/h4,7-9,12-13,16-17,33H,2-3,5-6,10-11,14-15H2,1H3,(H,26,32)(H,29,31)/b21-20-
InChIKeyIDEWVYLWWXKVDV-MRCUWXFGSA-N
MW471.99 g/mol
LogP4.85
Rot. Bonds13

About 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide

2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (PubChem CID 145387976) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
PubChem CID145387976
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
SMILESC=C/C(=C(/Cl)CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1
InChIInChI=1S/C24H30ClN5O3/c1-3-20(25)21(4-2)30(19-12-8-7-9-13-19)24-27-16-18(17-28-24)23(32)26-15-11-6-5-10-14-22(31)29-33/h4,7-9,12-13,16-17,33H,2-3,5-6,10-11,14-15H2,1H3,(H,26,32)(H,29,31)/b21-20-
InChIKeyIDEWVYLWWXKVDV-MRCUWXFGSA-N
XLogP4.85
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.85
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-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
CID 144828571
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
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-(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
4-(4-chlorophenyl)-N-[6-(hydroxyamino)-6-oxohexyl]benzamide
CID 10133172

Frequently Asked Questions

What is the IUPAC name of 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide (CID 145387976) is 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is C=C/C(=C(/Cl)CC)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)NO)cn1.
What is the InChIKey of 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
The InChIKey is IDEWVYLWWXKVDV-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-3-20(25)21(4-2)30(19-12-8-7-9-13-19)24-27-16-18(17-28-24)23(32)26-15-11-6-5-10-14-22(31)29-33/h4,7-9,12-13,16-17,33H,2-3,5-6,10-11,14-15H2,1H3,(H,26,32)(H,29,31)/b21-20-.
What are the key properties of 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide?
2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 4.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 145387976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).