N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide

C21H24N4OS — CID 60599963

IUPACN-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C21H24N4OS/c1-5-11-25(14-18-8-6-7-17(12-18)13-22)20(26)10-9-19-15(2)23-21(27-4)24-16(19)3/h5-8,12H,1,9-11,14H2,2-4H3
InChIKeyCNAUGZSLEUVUDF-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.83
Rot. Bonds8

About N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide

N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide (PubChem CID 60599963) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
PubChem CID60599963
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC NameN-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1cccc(C#N)c1)C(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C21H24N4OS/c1-5-11-25(14-18-8-6-7-17(12-18)13-22)20(26)10-9-19-15(2)23-21(27-4)24-16(19)3/h5-8,12H,1,9-11,14H2,2-4H3
InChIKeyCNAUGZSLEUVUDF-UHFFFAOYSA-N
XLogP3.83
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyanophenyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-prop-2-enylacetamide
CID 86863483
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)propanamide
CID 78811639
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-1-prop-2-enylurea
CID 47471765
3-amino-N-[(3-methylphenyl)methyl]-N-prop-2-enylpropanamide
CID 92930005
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3-methoxyphenyl)methyl]-N-prop-2-enylpropanamide
CID 50963931
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
1-[(3-cyanophenyl)methyl]-3-[2-(dimethylamino)pyrimidin-5-yl]-1-prop-2-enylurea
CID 84589469
2-[(4-chlorophenoxy)methyl]-N-[(3-cyanophenyl)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 60599809
4-(1-cyanocyclopropyl)-N-[(3-cyanophenyl)methyl]-N-prop-2-enylbenzamide
CID 122135391
N-[(3-cyanophenyl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-prop-2-enylcyclopropane-1-carboxamide
CID 60600199
3-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-prop-2-enylurea
CID 86864338
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide (CID 60599963) is N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide is C=CCN(Cc1cccc(C#N)c1)C(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide?
The InChIKey is CNAUGZSLEUVUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-5-11-25(14-18-8-6-7-17(12-18)13-22)20(26)10-9-19-15(2)23-21(27-4)24-16(19)3/h5-8,12H,1,9-11,14H2,2-4H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide?
N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide has a molecular weight of 380.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 60599963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).