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

C18H11N5O — CID 757689

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1
InChIInChI=1S/C18H11N5O/c19-10-13-11-20-17(22-16(13)12-6-2-1-3-7-12)23-18-21-14-8-4-5-9-15(14)24-18/h1-9,11H,(H,20,21,22,23)
InChIKeyASNDNIVCIYLZAQ-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.90
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile (PubChem CID 757689) has the molecular formula C18H11N5O and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile
PubChem CID757689
Molecular FormulaC18H11N5O
Molecular Weight313.32 g/mol
Exact Mass313.10
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1
InChIInChI=1S/C18H11N5O/c19-10-13-11-20-17(22-16(13)12-6-2-1-3-7-12)23-18-21-14-8-4-5-9-15(14)24-18/h1-9,11H,(H,20,21,22,23)
InChIKeyASNDNIVCIYLZAQ-UHFFFAOYSA-N
XLogP3.90
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ontazolast
CID 71458
VU0366058
CID 57328392
N-(4,6-Dimethyl-2-pyrimidinyl)-2-benzoxazolamine
CID 854816
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-Benzooxazol-2-yl-N',N''-dibenzoyl-guanidine
CID 3846713
N-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-phenylacetamide
CID 712921
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile (CID 757689) is 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile is N#Cc1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile?
The InChIKey is ASNDNIVCIYLZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O/c19-10-13-11-20-17(22-16(13)12-6-2-1-3-7-12)23-18-21-14-8-4-5-9-15(14)24-18/h1-9,11H,(H,20,21,22,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile?
2-(1,3-benzoxazol-2-ylamino)-4-phenylpyrimidine-5-carbonitrile has a molecular weight of 313.32 g/mol, XLogP of 3.90, 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-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 757689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).