2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile

C20H21N5O — CID 90849575

IUPAC2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc3ccccc3o2)nc(NC2CCCCC2)n1
InChIInChI=1S/C20H21N5O/c1-13-11-17(25-20(22-13)23-14-7-3-2-4-8-14)15(12-21)19-24-16-9-5-6-10-18(16)26-19/h5-6,9-11,14-15H,2-4,7-8H2,1H3,(H,22,23,25)
InChIKeyKYKBOQYWHMGZKV-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.33
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile

2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile (PubChem CID 90849575) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
PubChem CID90849575
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile
SMILESCc1cc(C(C#N)c2nc3ccccc3o2)nc(NC2CCCCC2)n1
InChIInChI=1S/C20H21N5O/c1-13-11-17(25-20(22-13)23-14-7-3-2-4-8-14)15(12-21)19-24-16-9-5-6-10-18(16)26-19/h5-6,9-11,14-15H,2-4,7-8H2,1H3,(H,22,23,25)
InChIKeyKYKBOQYWHMGZKV-UHFFFAOYSA-N
XLogP4.33
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile with MolForge

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Related Compounds

2-[2-(cyclohexylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 11346899
2-[2-(cycloheptylamino)pyrimidin-4-yl]-2-pyridin-2-ylacetonitrile
CID 11312842
2-(1,3-benzoxazol-2-yl)-2-[2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 91223144
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
2-(1,3-benzoxazol-2-yl)-2-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetonitrile
CID 91328987
N-cyclohexyl-4-methylquinazolin-2-amine
CID 118714792
2-(1,3-benzoxazol-2-yl)-2-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]acetonitrile
CID 91086341
methyl 4-[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]-2-methylbutanoate
CID 90752419
N-(2-cyanophenyl)-2-(cycloheptylamino)-6-methylpyrimidine-4-carboxamide
CID 109332917
2-(1,3-benzoxazol-2-yl)-3,3-dimethylbutanenitrile
CID 70633338
N-cycloheptyl-4-(2,3-dihydroindol-1-yl)-6-methylpyrimidin-2-amine
CID 112924966
N-[1-(1,3-benzoxazol-2-yl)ethyl]cyclohexanecarboxamide
CID 110278943

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile (CID 90849575) is 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile is Cc1cc(C(C#N)c2nc3ccccc3o2)nc(NC2CCCCC2)n1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile?
The InChIKey is KYKBOQYWHMGZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13-11-17(25-20(22-13)23-14-7-3-2-4-8-14)15(12-21)19-24-16-9-5-6-10-18(16)26-19/h5-6,9-11,14-15H,2-4,7-8H2,1H3,(H,22,23,25).
What are the key properties of 2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile?
2-(1,3-benzoxazol-2-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile has a molecular weight of 347.42 g/mol, XLogP of 4.33, 4 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-yl)-2-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 90849575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).