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

C46H53N7O5 — CID 157459636

IUPACethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
SMILESCC.CC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3.C17H13N3O2.2C2H6/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;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*1-2/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2*1-2H3
InChIKeyBTTPRZGYMQATIY-UHFFFAOYSA-N
MW783.97 g/mol
LogP10.50
Rot. Bonds15

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

ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid (PubChem CID 157459636) has the molecular formula C46H53N7O5 and a molecular weight of 783.97 g/mol. Its IUPAC name is ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
PubChem CID157459636
Molecular FormulaC46H53N7O5
Molecular Weight783.97 g/mol
Exact Mass783.41
IUPAC Nameethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
SMILESCC.CC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3.C17H13N3O2.2C2H6/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;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*1-2/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2*1-2H3
InChIKeyBTTPRZGYMQATIY-UHFFFAOYSA-N
XLogP10.50
TPSA150.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid (CID 157459636) is ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid is CC.CC.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is BTTPRZGYMQATIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C17H13N3O2.2C2H6/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;21-16(22)13-11-18-17(19-12-13)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*1-2/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2*1-2H3.
What are the key properties of ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 783.97 g/mol, XLogP of 10.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157459636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).