methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C20H17FN4O3 — CID 109257227

IUPACmethyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)14-3-2-4-17(9-14)25-20-23-11-15(12-24-20)18(26)22-10-13-5-7-16(21)8-6-13/h2-9,11-12H,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyVUAVKRLCPSPBMO-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.08
Rot. Bonds6

About methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate

methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109257227) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109257227
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Namemethyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)c1
InChIInChI=1S/C20H17FN4O3/c1-28-19(27)14-3-2-4-17(9-14)25-20-23-11-15(12-24-20)18(26)22-10-13-5-7-16(21)8-6-13/h2-9,11-12H,10H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyVUAVKRLCPSPBMO-UHFFFAOYSA-N
XLogP3.08
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257218
methyl 3-[[5-[(2,4-difluorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109270233
methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109252806
methyl 3-[[6-[(4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369929
methyl 3-[[5-[(3-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109269515
methyl 4-[[5-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109260089
N-benzyl-2-(3-bromoanilino)pyrimidine-5-carboxamide
CID 109255341
2-(3-chloroanilino)-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109256149
methyl 3-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109308533
3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 164589472
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259140
2-[(4-fluorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109255808

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109257227) is methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncc(C(=O)NCc3ccc(F)cc3)cn2)c1.
What is the InChIKey of methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is VUAVKRLCPSPBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-28-19(27)14-3-2-4-17(9-14)25-20-23-11-15(12-24-20)18(26)22-10-13-5-7-16(21)8-6-13/h2-9,11-12H,10H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).