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

C23H26N4O — CID 70136068

IUPAC3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C23H26N4O/c1-15-20(17-9-11-18(12-10-17)22(2,3)28)23(4,26-21(25)27(15)5)19-8-6-7-16(13-19)14-24/h6-13,20,28H,1H2,2-5H3,(H2,25,26)/t20-,23+/m0/s1
InChIKeyRAYFVDLBAKMSBZ-NZQKXSOJSA-N
MW374.49 g/mol
LogP3.56
Rot. Bonds3

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

3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 70136068) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
PubChem CID70136068
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
SMILESC=C1[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C
InChIInChI=1S/C23H26N4O/c1-15-20(17-9-11-18(12-10-17)22(2,3)28)23(4,26-21(25)27(15)5)19-8-6-7-16(13-19)14-24/h6-13,20,28H,1H2,2-5H3,(H2,25,26)/t20-,23+/m0/s1
InChIKeyRAYFVDLBAKMSBZ-NZQKXSOJSA-N
XLogP3.56
TPSA85.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4S,5R)-2-amino-5-(4-ethoxyphenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70138311
3-[(4S,5S)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
CID 89005011
(4S,5R)-4-(3-ethenylphenyl)-1,4-dimethyl-6-methylidene-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-2-amine
CID 70136522
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047
(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70138330
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-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
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile (CID 70136068) is 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is C=C1[C@@H](c2ccc(C(C)(C)O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C(N)N1C.
What is the InChIKey of 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
The InChIKey is RAYFVDLBAKMSBZ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H26N4O/c1-15-20(17-9-11-18(12-10-17)22(2,3)28)23(4,26-21(25)27(15)5)19-8-6-7-16(13-19)14-24/h6-13,20,28H,1H2,2-5H3,(H2,25,26)/t20-,23+/m0/s1.
What are the key properties of 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile?
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 70136068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).