6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one

C15H20N4OS — CID 54613761

IUPAC6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one
SMILESCSc1nc(N)c(CNC(C)c2ccccc2)c(=O)n1C
InChIInChI=1S/C15H20N4OS/c1-10(11-7-5-4-6-8-11)17-9-12-13(16)18-15(21-3)19(2)14(12)20/h4-8,10,17H,9,16H2,1-3H3
InChIKeyBNZQFRGOQBPBDY-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.94
Rot. Bonds5

About 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one

6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one (PubChem CID 54613761) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one
PubChem CID54613761
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one
SMILESCSc1nc(N)c(CNC(C)c2ccccc2)c(=O)n1C
InChIInChI=1S/C15H20N4OS/c1-10(11-7-5-4-6-8-11)17-9-12-13(16)18-15(21-3)19(2)14(12)20/h4-8,10,17H,9,16H2,1-3H3
InChIKeyBNZQFRGOQBPBDY-UHFFFAOYSA-N
XLogP1.94
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-5-[(benzylamino)methyl]-3-methyl-2-methylsulfanylpyrimidin-4-one
CID 54613331
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
(1S)-N-[(2,6-dichlorophenyl)methyl]-1-phenylethanamine
CID 961193
4-[(1-phenylethylamino)methyl]-1,3-thiazol-2-amine
CID 82475637
N-[(5-methylthiophen-2-yl)methyl]-1-phenylethanamine
CID 4715520
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylethanamine
CID 115880292
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
3,3-diphenyl-N-(1-phenylethyl)propan-1-amine
CID 69294873
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
4-amino-1-methyl-2-methylsulfanyl-6-oxopyrimidine-5-carboxamide
CID 20850092
(1S)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79033159
(1R)-N-[(1-methyltriazol-4-yl)methyl]-1-phenylethanamine
CID 79032580

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one?
The IUPAC name of 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one (CID 54613761) is 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one?
The canonical SMILES for 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one is CSc1nc(N)c(CNC(C)c2ccccc2)c(=O)n1C.
What is the InChIKey of 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one?
The InChIKey is BNZQFRGOQBPBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-10(11-7-5-4-6-8-11)17-9-12-13(16)18-15(21-3)19(2)14(12)20/h4-8,10,17H,9,16H2,1-3H3.
What are the key properties of 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one?
6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one has a molecular weight of 304.42 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2-methylsulfanyl-5-[(1-phenylethylamino)methyl]pyrimidin-4-one is sourced from PubChem (CID 54613761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).