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

C36H54ClN5O5 — CID 144828460

IUPACethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESC.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C8H17NO2.C2H6.CH4/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;1-2;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;1-2H3;1H4
InChIKeyFMPBXYOWPZFTEV-UHFFFAOYSA-N
MW672.31 g/mol
LogP8.18
Rot. Bonds17

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

ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 144828460) has the molecular formula C36H54ClN5O5 and a molecular weight of 672.31 g/mol. Its IUPAC name is ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nameethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID144828460
Molecular FormulaC36H54ClN5O5
Molecular Weight672.31 g/mol
Exact Mass671.38
IUPAC Nameethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESC.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1
InChIInChI=1S/C25H27ClN4O3.C8H17NO2.C2H6.CH4/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;1-2;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;1-2H3;1H4
InChIKeyFMPBXYOWPZFTEV-UHFFFAOYSA-N
XLogP8.18
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.31
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 144828460) is ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is C.CC.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1.
What is the InChIKey of ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is FMPBXYOWPZFTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3.C8H17NO2.C2H6.CH4/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;1-2;/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3,(H,27,32);2-7,9H2,1H3;1-2H3;1H4.
What are the key properties of ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 672.31 g/mol, XLogP of 8.18, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;methyl 7-aminoheptanoate;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 144828460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).