(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide

C9H13ClN4OS — CID 104893497

IUPAC(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4OS/c1-16-5-3-6(11)8(15)13-7-2-4-12-9(10)14-7/h2,4,6H,3,5,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1
InChIKeyRFSOLFCESKJOFV-LURJTMIESA-N
MW260.75 g/mol
LogP1.15
Rot. Bonds5

About (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide

(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide (PubChem CID 104893497) has the molecular formula C9H13ClN4OS and a molecular weight of 260.75 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide
PubChem CID104893497
Molecular FormulaC9H13ClN4OS
Molecular Weight260.75 g/mol
Exact Mass260.05
IUPAC Name(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C9H13ClN4OS/c1-16-5-3-6(11)8(15)13-7-2-4-12-9(10)14-7/h2,4,6H,3,5,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1
InChIKeyRFSOLFCESKJOFV-LURJTMIESA-N
XLogP1.15
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(2-chloropyrimidin-4-yl)-4-methoxybutanamide
CID 116795128
2-amino-N-(2-chloropyrimidin-4-yl)pent-4-ynamide
CID 116794976
(2S)-2-amino-N-(6-fluoro-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104893696
(2S)-2-amino-N-(5-bromo-6-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 79048870
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-(5-bromopyrazin-2-yl)-4-methylsulfanylbutanamide
CID 104908637
(2R)-2-amino-N-(3-hydroxy-2-pyridinyl)-4-methylsulfanylbutanamide
CID 104908993
N-(2-chloropyrimidin-4-yl)-4-methylpentanamide
CID 116798365
(2R)-2-amino-N-(2-chlorophenyl)-4-methylsulfanylbutanamide
CID 104906824
(2S)-2-amino-N-(3-methyl-2-pyridinyl)-4-methylsulfanylbutanamide
CID 61148284
(2S)-2-amino-N-(5-ethyl-1H-pyrazol-3-yl)-4-methylsulfanylbutanamide
CID 103950165

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide (CID 104893497) is (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)Nc1ccnc(Cl)n1.
What is the InChIKey of (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide?
The InChIKey is RFSOLFCESKJOFV-LURJTMIESA-N. The full InChI is InChI=1S/C9H13ClN4OS/c1-16-5-3-6(11)8(15)13-7-2-4-12-9(10)14-7/h2,4,6H,3,5,11H2,1H3,(H,12,13,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide has a molecular weight of 260.75 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-chloropyrimidin-4-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 104893497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).