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

C19H13N5O — CID 71527366

IUPAC2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(Nc3nc4ccccc4o3)ncc2C#N)cc1
InChIInChI=1S/C19H13N5O/c1-12-6-8-13(9-7-12)17-14(10-20)11-21-18(23-17)24-19-22-15-4-2-3-5-16(15)25-19/h2-9,11H,1H3,(H,21,22,23,24)
InChIKeyJPCMXOFPFSMSKH-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.21
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile (PubChem CID 71527366) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile
PubChem CID71527366
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(Nc3nc4ccccc4o3)ncc2C#N)cc1
InChIInChI=1S/C19H13N5O/c1-12-6-8-13(9-7-12)17-14(10-20)11-21-18(23-17)24-19-22-15-4-2-3-5-16(15)25-19/h2-9,11H,1H3,(H,21,22,23,24)
InChIKeyJPCMXOFPFSMSKH-UHFFFAOYSA-N
XLogP4.21
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzoxazol-2-ylamino)-1-methylpyrazole-4-carbonitrile
CID 108775312
N-(6-bromoquinazolin-2-yl)-1,3-benzoxazol-2-amine
CID 58829313
2-[[5-cyano-4-(4-hydroxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 175479280
4-acetyl-2-(1,3-benzoxazol-2-ylamino)-5-methylfuran-3-carbonitrile
CID 108776497
2-(4-butoxyanilino)-4-phenylpyrimidine-5-carbonitrile
CID 18516887
2-(1,3-benzoxazol-2-ylamino)-N-cyclohexyl-4-methylpyrimidine-5-carboxamide
CID 16584584
2-[4-amino-3-[4-(1,3-benzoxazol-2-ylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
CID 22347377
(6S)-2-N-(1,3-benzoxazol-2-yl)-5,6,7,8-tetrahydroquinazoline-2,6-diamine
CID 28820458
2-(cyclooctylamino)-4-phenylpyrimidine-5-carbonitrile
CID 158219239
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707158
ethyl 5-(1,3-benzoxazol-2-ylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 108777341

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile (CID 71527366) is 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(Nc3nc4ccccc4o3)ncc2C#N)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is JPCMXOFPFSMSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O/c1-12-6-8-13(9-7-12)17-14(10-20)11-21-18(23-17)24-19-22-15-4-2-3-5-16(15)25-19/h2-9,11H,1H3,(H,21,22,23,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile?
2-(1,3-benzoxazol-2-ylamino)-4-(4-methylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 327.35 g/mol, XLogP of 4.21, 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-methylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 71527366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).