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

C50H58N8O7 — CID 157376890

IUPACmethyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
SMILESCOC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3.C17H13N3O2.C8H17NO2/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;1-11-8(10)6-4-2-3-5-7-9/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2-7,9H2,1H3
InChIKeyBKKSRSILBFEGMD-UHFFFAOYSA-N
MW883.06 g/mol
LogP9.51
Rot. Bonds21

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

methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid (PubChem CID 157376890) has the molecular formula C50H58N8O7 and a molecular weight of 883.06 g/mol. Its IUPAC name is methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Namemethyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
PubChem CID157376890
Molecular FormulaC50H58N8O7
Molecular Weight883.06 g/mol
Exact Mass882.44
IUPAC Namemethyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
SMILESCOC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3.C17H13N3O2.C8H17NO2/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;1-11-8(10)6-4-2-3-5-7-9/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2-7,9H2,1H3
InChIKeyBKKSRSILBFEGMD-UHFFFAOYSA-N
XLogP9.51
TPSA203.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.06
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

US8609678, 7-(2-(diphenylamino)pyrimidine-5-carboxamido)heptanoicacid [159]
CID 67323500
methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 53486755
Heptanoic acid, 7-[[[2-(diphenylamino)-5-pyrimidinyl]carbonyl]amino]-, methyl ester
CID 58536936
2-[[6-[Methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]pyrimidine-5-carboxylic acid
CID 123225797
methyl 7-[[2-(N-(3-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 130352437
[4-[[7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoylamino]oxymethyl]phenyl]boronic acid
CID 142365760
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;molecular hydrogen
CID 144754938
ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 144828460
ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 144828562
7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid
CID 146259431
ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 146612673
ethane;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid
CID 157459636

Frequently Asked Questions

What is the IUPAC name of methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The IUPAC name of methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid (CID 157376890) is methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The canonical SMILES for methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid is COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.O=C(O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
The InChIKey is BKKSRSILBFEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3.C17H13N3O2.C8H17NO2/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;1-11-8(10)6-4-2-3-5-7-9/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31);1-12H,(H,21,22);2-7,9H2,1H3.
What are the key properties of methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid?
methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid has a molecular weight of 883.06 g/mol, XLogP of 9.51, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-aminoheptanoate;methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate;2-(N-phenylanilino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 157376890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).