2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile

C18H10FN5O — CID 57328392

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)
InChIKeyOBFRNKSPNQSVFR-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.04
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile

2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile (PubChem CID 57328392) has the molecular formula C18H10FN5O and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile
PubChem CID57328392
Molecular FormulaC18H10FN5O
Molecular Weight331.31 g/mol
Exact Mass331.09
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccc(F)cc1
InChIInChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)
InChIKeyOBFRNKSPNQSVFR-UHFFFAOYSA-N
XLogP4.04
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ontazolast
CID 71458
N-(4,6-Dimethyl-2-pyrimidinyl)-2-benzoxazolamine
CID 854816
2-(1,3-Benzoxazol-2-ylamino)-4-phenyl-5-pyrimidinecarbonitrile
CID 757689
N-(4-methylpyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 945758
5-methyl-N-(4,5,6-trimethylpyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 788271
N-(4,5,6-trimethylpyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 788273
2-(1,3-benzoxazol-2-ylamino)-N-(4-fluorophenyl)-4,6-dimethylpyrimidine-5-carboxamide
CID 1088052
N-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3-benzoxazol-2-amine
CID 2063178
N-(2-cyclohexyl-1-pyridin-2-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 6916044
N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CID 9862559
N-(2-cyclohexyl-1-phenylethyl)-1,3-benzoxazol-2-amine
CID 10064642
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25108841

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile (CID 57328392) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile is N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile?
The InChIKey is OBFRNKSPNQSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile?
2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile has a molecular weight of 331.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 57328392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).