2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile

C17H19N5OS — CID 58119234

IUPAC2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(N(C)CC(=O)Cc2cccc(C)c2)c1C#N
InChIInChI=1S/C17H19N5OS/c1-11-5-4-6-12(7-11)8-13(23)10-22(2)15-14(9-18)16(24-3)21-17(19)20-15/h4-7H,8,10H2,1-3H3,(H2,19,20,21)
InChIKeyDHTFDBXWNXJTEW-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.21
Rot. Bonds6

About 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile

2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 58119234) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID58119234
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(N)nc(N(C)CC(=O)Cc2cccc(C)c2)c1C#N
InChIInChI=1S/C17H19N5OS/c1-11-5-4-6-12(7-11)8-13(23)10-22(2)15-14(9-18)16(24-3)21-17(19)20-15/h4-7H,8,10H2,1-3H3,(H2,19,20,21)
InChIKeyDHTFDBXWNXJTEW-UHFFFAOYSA-N
XLogP2.21
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]-1-methylurea
CID 70804039
1-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-3-[3-(fluoromethyl)phenyl]urea
CID 70804076
2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(fluoromethyl)phenyl]acetamide
CID 70841450
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-methylamino]-N'-[(3E,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-3-yl]ethanimidamide;ethane
CID 143041823
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
(2S)-5-acetamido-2-[N-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-3-(trifluoromethyl)anilino]pentanamide
CID 68650656
2-amino-4-methylsulfanyl-6-[2-oxo-3-[3-(trifluoromethyl)phenyl]propoxy]pyrimidine-5-carbaldehyde
CID 58119173
2,4-diamino-6-methylsulfanylpyrimidine-5-carbonitrile
CID 16795548
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
3-amino-5-[methyl-[(3-methylphenyl)methyl]amino]-4-methylsulfanylthiophene-2-carbonitrile
CID 103418165

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile (CID 58119234) is 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(N)nc(N(C)CC(=O)Cc2cccc(C)c2)c1C#N.
What is the InChIKey of 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is DHTFDBXWNXJTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-11-5-4-6-12(7-11)8-13(23)10-22(2)15-14(9-18)16(24-3)21-17(19)20-15/h4-7H,8,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile?
2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl-[3-(3-methylphenyl)-2-oxopropyl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 58119234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).