1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide

C24H26N4O3S — CID 162152538

IUPAC1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Cc2nccc(-c3ccc(OCC(C)C)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H26N4O3S/c1-17(2)15-31-23-9-8-20(13-21(23)14-25)22-10-11-27-24(28-22)12-18-4-6-19(7-5-18)16-32(29,30)26-3/h4-11,13,17,26H,12,15-16H2,1-3H3
InChIKeyZLKCUXNVONUUIM-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.69
Rot. Bonds9

About 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide

1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 162152538) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID162152538
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(Cc2nccc(-c3ccc(OCC(C)C)c(C#N)c3)n2)cc1
InChIInChI=1S/C24H26N4O3S/c1-17(2)15-31-23-9-8-20(13-21(23)14-25)22-10-11-27-24(28-22)12-18-4-6-19(7-5-18)16-32(29,30)26-3/h4-11,13,17,26H,12,15-16H2,1-3H3
InChIKeyZLKCUXNVONUUIM-UHFFFAOYSA-N
XLogP3.69
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-(2-aminoethyl)-4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 160790571
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
2-[3-cyano-4-(2-methylpropoxy)phenyl]pyridine-4-carboxylic acid
CID 11616351
2-(2-methylpropoxy)-5-[2-[3-(sulfanylmethyl)anilino]pyrimidin-4-yl]benzonitrile
CID 123728671
5-[2-[(3-amino-5-methoxyphenyl)methyl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 148647912
2-methoxy-5-[2-[(5-methoxy-2-pyridinyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146694832
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
2-methoxy-5-[2-[[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzonitrile
CID 153135904
2-[4-[[4-(3-cyano-4-methoxyphenyl)pyrimidin-2-yl]methyl]-2-methoxy-N-methylanilino]-N,N-dimethylacetamide
CID 158363317
5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
2-amino-6-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71520700

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide (CID 162152538) is 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(Cc2nccc(-c3ccc(OCC(C)C)c(C#N)c3)n2)cc1.
What is the InChIKey of 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ZLKCUXNVONUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-17(2)15-31-23-9-8-20(13-21(23)14-25)22-10-11-27-24(28-22)12-18-4-6-19(7-5-18)16-32(29,30)26-3/h4-11,13,17,26H,12,15-16H2,1-3H3.
What are the key properties of 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide?
1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-cyano-4-(2-methylpropoxy)phenyl]pyrimidin-2-yl]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162152538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).