(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

C15H18N6O — CID 136766428

IUPAC(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
SMILESCc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C15H18N6O/c1-10-8-14(22)18-15(17-10)20-19-13(9-16)11-4-6-12(7-5-11)21(2)3/h4-8,13,19H,1-3H3,(H2,17,18,20,22)/t13-/m1/s1
InChIKeyQAYYSXWQFPEBMD-CYBMUJFWSA-N
MW298.35 g/mol
LogP1.33
Rot. Bonds5

About (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile

(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (PubChem CID 136766428) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
PubChem CID136766428
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile
SMILESCc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C15H18N6O/c1-10-8-14(22)18-15(17-10)20-19-13(9-16)11-4-6-12(7-5-11)21(2)3/h4-8,13,19H,1-3H3,(H2,17,18,20,22)/t13-/m1/s1
InChIKeyQAYYSXWQFPEBMD-CYBMUJFWSA-N
XLogP1.33
TPSA96.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)benzaldehyde (4-hydroxy-6-methyl-2-pyrimidinyl)hydrazone
CID 135460512
4-(Diethylamino)benzaldehyde (4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)hydrazone
CID 135470841
3-[N-ethyl-3-methyl-4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
CID 135521602
4-[4-(Dimethylamino)phenyl]-2-hydrazinyl-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 53230974
2-(Butylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434918
2-(Cyclohexylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434919
2-(Cycloheptylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434920
4-(4-Dimethylaminophenyl)-6-hydroxy-2-(octylamino)pyrimidine-5-carbonitrile
CID 135434921
4-(4-Dimethylaminophenyl)-6-hydroxy-2-(propylamino)pyrimidine-5-carbonitrile
CID 135434922
2-(Benzylamino)-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434923
2-[[4-(Diethylamino)-1-methyl-butyl]amino]-4-(4-dimethylaminophenyl)-6-hydroxy-pyrimidine-5-carbonitrile
CID 135434929
2-amino-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135912047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The IUPAC name of (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile (CID 136766428) is (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile.
What is the SMILES notation for (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The canonical SMILES for (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1.
What is the InChIKey of (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
The InChIKey is QAYYSXWQFPEBMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N6O/c1-10-8-14(22)18-15(17-10)20-19-13(9-16)11-4-6-12(7-5-11)21(2)3/h4-8,13,19H,1-3H3,(H2,17,18,20,22)/t13-/m1/s1.
What are the key properties of (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile?
(2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile has a molecular weight of 298.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(dimethylamino)phenyl]-2-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinyl]acetonitrile is sourced from PubChem (CID 136766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).