ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen

C27H36N4O3 — CID 144754938

IUPACethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
SMILESCC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[H][H]
InChIInChI=1S/C25H28N4O3.C2H6.H2/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-2H3;1H
InChIKeyMSURYLVNPSUTMV-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.07
Rot. Bonds11

About ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen

ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen (PubChem CID 144754938) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen.

Molecular Properties

Compound Nameethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
PubChem CID144754938
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Nameethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
SMILESCC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[H][H]
InChIInChI=1S/C25H28N4O3.C2H6.H2/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-2H3;1H
InChIKeyMSURYLVNPSUTMV-UHFFFAOYSA-N
XLogP6.07
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzamidobutanoate
CID 13197711
2-(N-(2-chlorophenyl)anilino)-N-(7-oxoheptyl)pyrimidine-5-carboxamide
CID 144828646
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
CID 53340427
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
trimethylsilyl 10-benzamidodecanoate
CID 10808726
2-(N-[(3E)-hexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
CID 144828571
methyl 6-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]hexanoate
CID 31839813
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
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
methyl 7-[(3-phenoxybenzoyl)amino]heptanoate
CID 36622065
methyl 6-[(3-phenoxybenzoyl)amino]hexanoate
CID 31839416
2-(N-[(3Z)-4-chlorohexa-1,3-dien-3-yl]anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
CID 145387976

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen?
The IUPAC name of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen (CID 144754938) is ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen.
What is the SMILES notation for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen?
The canonical SMILES for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen is CC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.[H][H].
What is the InChIKey of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen?
The InChIKey is MSURYLVNPSUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C2H6.H2/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2;/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-2H3;1H.
What are the key properties of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen?
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen has a molecular weight of 464.61 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen is sourced from PubChem (CID 144754938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).