2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide

C20H16F4N4O2 — CID 46345694

IUPAC2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(NCc2ccccc2F)ncc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F4N4O2/c1-12-16(11-26-19(27-12)25-10-13-4-2-3-5-17(13)21)18(29)28-14-6-8-15(9-7-14)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNKPPANZLGJCKNR-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.69
Rot. Bonds6

About 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide

2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide (PubChem CID 46345694) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
PubChem CID46345694
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(NCc2ccccc2F)ncc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16F4N4O2/c1-12-16(11-26-19(27-12)25-10-13-4-2-3-5-17(13)21)18(29)28-14-6-8-15(9-7-14)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyNKPPANZLGJCKNR-UHFFFAOYSA-N
XLogP4.69
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-[(2-methoxyphenyl)methylamino]-4-methylpyrimidine-5-carboxamide
CID 20959868
ethyl 4-[[2-[(2-fluorophenyl)methylamino]pyrimidine-5-carbonyl]amino]benzoate
CID 109257110
2-[(2-fluorophenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109257045
N-[4-[(2-fluorophenyl)methylamino]phenyl]-4-methoxybenzamide
CID 112982380
N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113027011
ethyl 2-[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]acetate
CID 1490625
2-[(4-methoxyphenyl)methylamino]-4-methyl-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 20959733
2-fluoro-N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]benzamide
CID 113026995
N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]-2-methoxybenzamide
CID 113026998
2-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982009
5-methyl-1-pyridin-2-yl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 15944140
N-[(2-fluorophenyl)methyl]-4-methyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 53080214

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide (CID 46345694) is 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide is Cc1nc(NCc2ccccc2F)ncc1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide?
The InChIKey is NKPPANZLGJCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-12-16(11-26-19(27-12)25-10-13-4-2-3-5-17(13)21)18(29)28-14-6-8-15(9-7-14)30-20(22,23)24/h2-9,11H,10H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide?
2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide has a molecular weight of 420.37 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylamino]-4-methyl-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 46345694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).