methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate

C26H28FN5O4 — CID 143502176

IUPACmethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
SMILESCNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)c(C)c2)n1
InChIInChI=1S/C26H28FN5O4/c1-14-11-18(7-8-19(14)25(35)36-5)16(3)30-24(34)22-12-21(31-26(28-4)32-22)23(33)29-13-17-6-9-20(27)15(2)10-17/h6-12,16H,13H2,1-5H3,(H,29,33)(H,30,34)(H,28,31,32)/t16-/m0/s1
InChIKeyWKUKCSMCVFOQFT-INIZCTEOSA-N
MW493.54 g/mol
LogP3.48
Rot. Bonds8

About methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate

methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (PubChem CID 143502176) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
PubChem CID143502176
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate
SMILESCNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)c(C)c2)n1
InChIInChI=1S/C26H28FN5O4/c1-14-11-18(7-8-19(14)25(35)36-5)16(3)30-24(34)22-12-21(31-26(28-4)32-22)23(33)29-13-17-6-9-20(27)15(2)10-17/h6-12,16H,13H2,1-5H3,(H,29,33)(H,30,34)(H,28,31,32)/t16-/m0/s1
InChIKeyWKUKCSMCVFOQFT-INIZCTEOSA-N
XLogP3.48
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate with MolForge

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
US10138212, Example 74
CID 122444998
methyl 4-[2-[[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]ethyl]benzoate
CID 3013245
(3S)-3-[[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 90094034
Methyl 4-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 172441298
Methyl 3-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 172450291
Methyl 2-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 172454743
(S)-2-(3-oxo-3H-spiro [isobenzofuran-1,4''-piperidin]-1''-yl)-6-((2-oxopyrrolidin-3-yl)amino)pyrimidine-4-carboxamide
CID 117928829
Methyl 4-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}carbamoyl)benzoate
CID 91631384

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The IUPAC name of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate (CID 143502176) is methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate is CNc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@@H](C)c2ccc(C(=O)OC)c(C)c2)n1.
What is the InChIKey of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
The InChIKey is WKUKCSMCVFOQFT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-14-11-18(7-8-19(14)25(35)36-5)16(3)30-24(34)22-12-21(31-26(28-4)32-22)23(33)29-13-17-6-9-20(27)15(2)10-17/h6-12,16H,13H2,1-5H3,(H,29,33)(H,30,34)(H,28,31,32)/t16-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate?
methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate has a molecular weight of 493.54 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoate is sourced from PubChem (CID 143502176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).