2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile

C20H24N4O2 — CID 66995786

IUPAC2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCOc1nc(NC2CCC(C)CC2)ncc1-c1ccc(OCC#N)cc1
InChIInChI=1S/C20H24N4O2/c1-14-3-7-16(8-4-14)23-20-22-13-18(19(24-20)25-2)15-5-9-17(10-6-15)26-12-11-21/h5-6,9-10,13-14,16H,3-4,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyJOBWGKFVIZFKSP-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.05
Rot. Bonds6

About 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile

2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile (PubChem CID 66995786) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile
PubChem CID66995786
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile
SMILESCOc1nc(NC2CCC(C)CC2)ncc1-c1ccc(OCC#N)cc1
InChIInChI=1S/C20H24N4O2/c1-14-3-7-16(8-4-14)23-20-22-13-18(19(24-20)25-2)15-5-9-17(10-6-15)26-12-11-21/h5-6,9-10,13-14,16H,3-4,7-8,12H2,1-2H3,(H,22,23,24)
InChIKeyJOBWGKFVIZFKSP-UHFFFAOYSA-N
XLogP4.05
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-yloxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 46239679
2-[4-[2-[(4-methylcyclohexyl)amino]-4-(oxolan-3-ylmethoxy)pyrimidin-5-yl]phenoxy]acetonitrile
CID 66996377
4-methoxy-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 46240185
N-(4-methylcyclohexyl)-4-[(3R)-oxolan-3-yl]oxy-5-[4-[(3R)-oxolan-3-yl]oxyphenyl]pyrimidin-2-amine
CID 71108024
4-cyclobutyloxy-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 66995787
N-(4-methylcyclohexyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-amine
CID 46239184
4-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxy]-N-(4-methylcyclohexyl)-5-(4-propan-2-yloxyphenyl)pyrimidin-2-amine
CID 66996374
N-(4-methylcyclohexyl)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine
CID 50899813
5-(4-cyclobutyloxyphenyl)-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 46239078
5-bromo-4-(3-methoxyphenoxy)-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 58515260
N-(4-methylcyclohexyl)-5-(4-morpholin-4-ylphenyl)-4-(piperidin-4-ylmethoxy)pyrimidin-2-amine
CID 71108050
2-[(4-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
CID 107543494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile (CID 66995786) is 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile is COc1nc(NC2CCC(C)CC2)ncc1-c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile?
The InChIKey is JOBWGKFVIZFKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-3-7-16(8-4-14)23-20-22-13-18(19(24-20)25-2)15-5-9-17(10-6-15)26-12-11-21/h5-6,9-10,13-14,16H,3-4,7-8,12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile?
2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile has a molecular weight of 352.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-2-[(4-methylcyclohexyl)amino]pyrimidin-5-yl]phenoxy]acetonitrile is sourced from PubChem (CID 66995786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).