2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C20H14F3N5O2 — CID 1093212

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O2/c1-11-12(17(29)26-14-7-3-2-6-13(14)20(21,22)23)10-24-18(25-11)28-19-27-15-8-4-5-9-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28)
InChIKeyNFUVKINFNJQJER-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.94
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 1093212) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID1093212
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C20H14F3N5O2/c1-11-12(17(29)26-14-7-3-2-6-13(14)20(21,22)23)10-24-18(25-11)28-19-27-15-8-4-5-9-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28)
InChIKeyNFUVKINFNJQJER-UHFFFAOYSA-N
XLogP4.94
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 1265822
2-(1,3-benzoxazol-2-ylamino)-N-cyclohexyl-4-methylpyrimidine-5-carboxamide
CID 16584584
2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-(2-thiophen-2-ylethyl)pyrimidine-5-carboxamide
CID 16584583
4-methyl-2-phenyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080350
2,4-dimethyl-N-[2-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
CID 110684897
N-(2-tert-butylphenyl)-2,4-dimethylpyrimidine-5-carboxamide
CID 110858381
2,3-dimethyl-N-[2-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 110860798
2-[(2-methylphenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109255765
2,4-dimethyl-N-[2-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 8966624
N-[2-(trifluoromethyl)phenyl]quinoline-2-carboxamide
CID 127043003
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidin-5-yl]methanone
CID 16584592
N-(2-tert-butylphenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 31890720

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 1093212) is 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is NFUVKINFNJQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-11-12(17(29)26-14-7-3-2-6-13(14)20(21,22)23)10-24-18(25-11)28-19-27-15-8-4-5-9-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 1093212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).