2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile

C22H22N4O2 — CID 53321838

IUPAC2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCOc1ccc(CCNc2cc(-c3cccc(CC#N)c3)nc(OC)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-27-19-8-6-16(7-9-19)11-13-24-21-15-20(25-22(26-21)28-2)18-5-3-4-17(14-18)10-12-23/h3-9,14-15H,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyMNFHQAYZTGXMDS-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.88
Rot. Bonds8

About 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile

2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile (PubChem CID 53321838) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
PubChem CID53321838
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCOc1ccc(CCNc2cc(-c3cccc(CC#N)c3)nc(OC)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-27-19-8-6-16(7-9-19)11-13-24-21-15-20(25-22(26-21)28-2)18-5-3-4-17(14-18)10-12-23/h3-9,14-15H,10-11,13H2,1-2H3,(H,24,25,26)
InChIKeyMNFHQAYZTGXMDS-UHFFFAOYSA-N
XLogP3.88
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[2-methoxy-6-[2-[4-(trifluoromethoxy)phenyl]ethylamino]pyrimidin-4-yl]phenyl]methanol
CID 67962810
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrimidin-4-amine
CID 11625845
3-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-3-methylbutan-2-one
CID 58990372
N-ethyl-3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 69074310
2-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenol
CID 135509970
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
CID 143652183
2-methoxy-6-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 141138699
1-hydroxy-4-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenoxy]-4-methylpentan-3-one
CID 67962826
acetylene;N,N-dimethylethanamine;2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(3-prop-1-en-2-ylphenyl)pyrimidin-4-amine
CID 143652148
4-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-N-methylbenzamide
CID 143652230
2-methoxy-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-6-(3-methoxyphenyl)pyrimidin-4-amine
CID 53317887
(NE)-N-[[2-methoxy-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methylidene]hydroxylamine
CID 11625660

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile (CID 53321838) is 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile is COc1ccc(CCNc2cc(-c3cccc(CC#N)c3)nc(OC)n2)cc1.
What is the InChIKey of 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile?
The InChIKey is MNFHQAYZTGXMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-27-19-8-6-16(7-9-19)11-13-24-21-15-20(25-22(26-21)28-2)18-5-3-4-17(14-18)10-12-23/h3-9,14-15H,10-11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile?
2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 53321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).