ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate

C37H56ClN5O5 — CID 144828562

IUPACethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCC.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C8H17NO2.2C2H6/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;1-11-8(10)6-4-2-3-5-7-9;2*1-2/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;2*1-2H3
InChIKeyRBFZTRJXKFLOHJ-UHFFFAOYSA-N
MW686.34 g/mol
LogP8.57
Rot. Bonds17

About ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate

ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 144828562) has the molecular formula C37H56ClN5O5 and a molecular weight of 686.34 g/mol. Its IUPAC name is ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nameethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID144828562
Molecular FormulaC37H56ClN5O5
Molecular Weight686.34 g/mol
Exact Mass685.40
IUPAC Nameethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCC.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C8H17NO2.2C2H6/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;1-11-8(10)6-4-2-3-5-7-9;2*1-2/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;2*1-2H3
InChIKeyRBFZTRJXKFLOHJ-UHFFFAOYSA-N
XLogP8.57
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.34
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 144828562) is ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is CC.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.
What is the InChIKey of ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is RBFZTRJXKFLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C8H17NO2.2C2H6/c1-33-23(31)15-7-2-3-10-16-27-24(32)19-17-28-25(29-18-19)30(20-11-5-4-6-12-20)22-14-9-8-13-21(22)26;1-11-8(10)6-4-2-3-5-7-9;2*1-2/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 686.34 g/mol, XLogP of 8.57, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 144828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).