methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate

C22H21FN4O3 — CID 139913939

IUPACmethyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cnc(C)nc2N)cc1
InChIInChI=1S/C22H21FN4O3/c1-14-25-11-18(20(24)26-14)13-27(12-15-3-9-19(23)10-4-15)21(28)16-5-7-17(8-6-16)22(29)30-2/h3-11H,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyFWFZMZHFRIDXBE-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.14
Rot. Bonds6

About methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate

methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate (PubChem CID 139913939) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate
PubChem CID139913939
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namemethyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cnc(C)nc2N)cc1
InChIInChI=1S/C22H21FN4O3/c1-14-25-11-18(20(24)26-14)13-27(12-15-3-9-19(23)10-4-15)21(28)16-5-7-17(8-6-16)22(29)30-2/h3-11H,12-13H2,1-2H3,(H2,24,25,26)
InChIKeyFWFZMZHFRIDXBE-UHFFFAOYSA-N
XLogP3.14
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate with MolForge

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Related Compounds

Bisbentiamine
CID 3034022
Bentiamine
CID 3036235
Methyl 4''-{[({1-[(pyrimidin-5-ylcarbonyl)amino]cyclopropyl}carbonyl)amino]-methyl}biphenyl-2-carboxylate
CID 11575578
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
Beston (TN)
CID 20054849
Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
3-[(2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-4-methyl-benzoic acid methyl ester
CID 57524820
4-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]-N,N-dimethylbenzamide
CID 3233074
Methyl 2-[4-[[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411051
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411054
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-[4-(2-fluoroethyl)piperazine-1-carbonyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411068
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411091

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate (CID 139913939) is methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cnc(C)nc2N)cc1.
What is the InChIKey of methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate?
The InChIKey is FWFZMZHFRIDXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-25-11-18(20(24)26-14)13-27(12-15-3-9-19(23)10-4-15)21(28)16-5-7-17(8-6-16)22(29)30-2/h3-11H,12-13H2,1-2H3,(H2,24,25,26).
What are the key properties of methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate?
methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate has a molecular weight of 408.43 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-2-methylpyrimidin-5-yl)methyl-[(4-fluorophenyl)methyl]carbamoyl]benzoate is sourced from PubChem (CID 139913939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).