3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile

C16H18N6O — CID 135824265

IUPAC3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCc1cc(=O)[nH]c(N/N=C\c2ccc(N(C)CCC#N)cc2)n1
InChIInChI=1S/C16H18N6O/c1-12-10-15(23)20-16(19-12)21-18-11-13-4-6-14(7-5-13)22(2)9-3-8-17/h4-7,10-11H,3,9H2,1-2H3,(H2,19,20,21,23)/b18-11-
InChIKeyRLMKRSBOHYAJEA-WQRHYEAKSA-N
MW310.36 g/mol
LogP1.87
Rot. Bonds6

About 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile

3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile (PubChem CID 135824265) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
PubChem CID135824265
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile
SMILESCc1cc(=O)[nH]c(N/N=C\c2ccc(N(C)CCC#N)cc2)n1
InChIInChI=1S/C16H18N6O/c1-12-10-15(23)20-16(19-12)21-18-11-13-4-6-14(7-5-13)22(2)9-3-8-17/h4-7,10-11H,3,9H2,1-2H3,(H2,19,20,21,23)/b18-11-
InChIKeyRLMKRSBOHYAJEA-WQRHYEAKSA-N
XLogP1.87
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-benzylidenehydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135460312
2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135509497
4-methyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 86207768
2-[(2Z)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135722664
N-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 135509500
4-methyl-2-[(2E)-2-[(4-pentoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136726343
2-[(2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135691059
2-[2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135481281
2-[(2Z)-2-(2,3-dihydro-1H-inden-5-ylmethylidene)hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136690088
2-[(2E)-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733342
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204
2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135693146

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile (CID 135824265) is 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile is Cc1cc(=O)[nH]c(N/N=C\c2ccc(N(C)CCC#N)cc2)n1.
What is the InChIKey of 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
The InChIKey is RLMKRSBOHYAJEA-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H18N6O/c1-12-10-15(23)20-16(19-12)21-18-11-13-4-6-14(7-5-13)22(2)9-3-8-17/h4-7,10-11H,3,9H2,1-2H3,(H2,19,20,21,23)/b18-11-.
What are the key properties of 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile?
3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile has a molecular weight of 310.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[(Z)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]anilino]propanenitrile is sourced from PubChem (CID 135824265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).