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

C20H14F3N5O2 — CID 1265822

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-14(17(29)26-13-6-4-5-12(9-13)20(21,22)23)10-24-18(25-11)28-19-27-15-7-2-3-8-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28)
InChIKeyWCJVEPKEELYOJM-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.94
Rot. Bonds4

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

2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 1265822) 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-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID1265822
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N5O2/c1-11-14(17(29)26-13-6-4-5-12(9-13)20(21,22)23)10-24-18(25-11)28-19-27-15-7-2-3-8-16(15)30-19/h2-10H,1H3,(H,26,29)(H,24,25,27,28)
InChIKeyWCJVEPKEELYOJM-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-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 1093212
2-(1,3-benzoxazol-2-ylamino)-N-cyclohexyl-4-methylpyrimidine-5-carboxamide
CID 16584584
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-(2-thiophen-2-ylethyl)pyrimidine-5-carboxamide
CID 16584583
5-methyl-N-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridine-2-carboxamide
CID 16802381
7-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]chromene-4-carboxamide
CID 10020572
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2,7-dimethyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 46338373
2-amino-N-[3-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 118986422
2-methyl-6-(trifluoromethyl)-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 31883802
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
2-imino-N-[3-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 3514997

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 1265822) is 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is WCJVEPKEELYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c1-11-14(17(29)26-13-6-4-5-12(9-13)20(21,22)23)10-24-18(25-11)28-19-27-15-7-2-3-8-16(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-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-4-methyl-N-[3-(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-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 1265822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).