methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C30H33F2N5O5 — CID 70250479

IUPACmethyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(N(C(=O)CCNC2CCC(C#N)(c3ccccc3)CC2)c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C30H33F2N5O5/c1-41-17-24-26(28(39)42-2)27(36-29(40)35-24)37(21-8-9-22(31)23(32)16-21)25(38)12-15-34-20-10-13-30(18-33,14-11-20)19-6-4-3-5-7-19/h3-9,16,20,27,34H,10-15,17H2,1-2H3,(H2,35,36,40)
InChIKeyORYIBIZHTKCDQF-UHFFFAOYSA-N
MW581.62 g/mol
LogP3.39
Rot. Bonds10

About methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 70250479) has the molecular formula C30H33F2N5O5 and a molecular weight of 581.62 g/mol. Its IUPAC name is methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID70250479
Molecular FormulaC30H33F2N5O5
Molecular Weight581.62 g/mol
Exact Mass581.24
IUPAC Namemethyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOCC1=C(C(=O)OC)C(N(C(=O)CCNC2CCC(C#N)(c3ccccc3)CC2)c2ccc(F)c(F)c2)NC(=O)N1
InChIInChI=1S/C30H33F2N5O5/c1-41-17-24-26(28(39)42-2)27(36-29(40)35-24)37(21-8-9-22(31)23(32)16-21)25(38)12-15-34-20-10-13-30(18-33,14-11-20)19-6-4-3-5-7-19/h3-9,16,20,27,34H,10-15,17H2,1-2H3,(H2,35,36,40)
InChIKeyORYIBIZHTKCDQF-UHFFFAOYSA-N
XLogP3.39
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 70250479) is methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COCC1=C(C(=O)OC)C(N(C(=O)CCNC2CCC(C#N)(c3ccccc3)CC2)c2ccc(F)c(F)c2)NC(=O)N1.
What is the InChIKey of methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ORYIBIZHTKCDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O5/c1-41-17-24-26(28(39)42-2)27(36-29(40)35-24)37(21-8-9-22(31)23(32)16-21)25(38)12-15-34-20-10-13-30(18-33,14-11-20)19-6-4-3-5-7-19/h3-9,16,20,27,34H,10-15,17H2,1-2H3,(H2,35,36,40).
What are the key properties of methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-[3-[(4-cyano-4-phenylcyclohexyl)amino]propanoyl]-3,4-difluoroanilino]-6-(methoxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 70250479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).