(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide

C18H23FN4OS — CID 97263701

IUPAC(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)NCc1ccccc1F
InChIInChI=1S/C18H23FN4OS/c1-12-10-13(2)22-18(21-12)23-16(8-9-25-3)17(24)20-11-14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,24)(H,21,22,23)/t16-/m1/s1
InChIKeyMILQDZADMRSFQV-MRXNPFEDSA-N
MW362.47 g/mol
LogP3.08
Rot. Bonds8

About (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide

(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 97263701) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID97263701
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)NCc1ccccc1F
InChIInChI=1S/C18H23FN4OS/c1-12-10-13(2)22-18(21-12)23-16(8-9-25-3)17(24)20-11-14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,24)(H,21,22,23)/t16-/m1/s1
InChIKeyMILQDZADMRSFQV-MRXNPFEDSA-N
XLogP3.08
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 91640187
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 96557867
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 71708207
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 99807122
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylsulfanylbutanamide
CID 97266195
(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 97264368
2-[(2-fluorophenyl)methylamino]-6-methyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 109321011
2-chloro-N-[(2-fluorophenyl)methyl]-6-methylpyridine-4-carboxamide
CID 113378285
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide (CID 97263701) is (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)NCc1ccccc1F.
What is the InChIKey of (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is MILQDZADMRSFQV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12-10-13(2)22-18(21-12)23-16(8-9-25-3)17(24)20-11-14-6-4-5-7-15(14)19/h4-7,10,16H,8-9,11H2,1-3H3,(H,20,24)(H,21,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 362.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 97263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).