3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile

C22H24N4O — CID 70138311

IUPAC3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(OCC)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C22H24N4O/c1-5-27-19-11-9-17(10-12-19)20-15(2)26(4)21(24)25-22(20,3)18-8-6-7-16(13-18)14-23/h6-13,20H,2,5H2,1,3-4H3,(H2,24,25)/t20-,22+/m0/s1
InChIKeyLKXTZLTVNQCDHJ-RBBKRZOGSA-N
MW360.46 g/mol
LogP3.73
Rot. Bonds4

About 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile

3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 70138311) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
PubChem CID70138311
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(OCC)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C22H24N4O/c1-5-27-19-11-9-17(10-12-19)20-15(2)26(4)21(24)25-22(20,3)18-8-6-7-16(13-18)14-23/h6-13,20H,2,5H2,1,3-4H3,(H2,24,25)/t20-,22+/m0/s1
InChIKeyLKXTZLTVNQCDHJ-RBBKRZOGSA-N
XLogP3.73
TPSA74.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047
1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 89005011
3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-piperidin-1-ylphenyl)-5H-pyrimidin-4-yl]benzonitrile
CID 89005142
N-[4-[2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-N-methylmethanesulfinamide
CID 145461668
3-[(5R)-2-amino-5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 145461152
(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70136522
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 145461530
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115856

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (CID 70138311) is 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is C=C1[C@@H](c2ccc(OCC)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C.
What is the InChIKey of 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is LKXTZLTVNQCDHJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H24N4O/c1-5-27-19-11-9-17(10-12-19)20-15(2)26(4)21(24)25-22(20,3)18-8-6-7-16(13-18)14-23/h6-13,20H,2,5H2,1,3-4H3,(H2,24,25)/t20-,22+/m0/s1.
What are the key properties of 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 70138311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).