(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide

C9H12ClFN4O — CID 141492787

IUPAC(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(Cl)ncc1F)C(N)=O
InChIInChI=1S/C9H12ClFN4O/c1-4(2)6(7(12)16)14-8-5(11)3-13-9(10)15-8/h3-4,6H,1-2H3,(H2,12,16)(H,13,14,15)/t6-/m0/s1
InChIKeyCNVLHOCDCWCOAE-LURJTMIESA-N
MW246.67 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide

(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide (PubChem CID 141492787) has the molecular formula C9H12ClFN4O and a molecular weight of 246.67 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
PubChem CID141492787
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(Cl)ncc1F)C(N)=O
InChIInChI=1S/C9H12ClFN4O/c1-4(2)6(7(12)16)14-8-5(11)3-13-9(10)15-8/h3-4,6H,1-2H3,(H2,12,16)(H,13,14,15)/t6-/m0/s1
InChIKeyCNVLHOCDCWCOAE-LURJTMIESA-N
XLogP1.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide (CID 141492787) is (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(Cl)ncc1F)C(N)=O.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The InChIKey is CNVLHOCDCWCOAE-LURJTMIESA-N. The full InChI is InChI=1S/C9H12ClFN4O/c1-4(2)6(7(12)16)14-8-5(11)3-13-9(10)15-8/h3-4,6H,1-2H3,(H2,12,16)(H,13,14,15)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide has a molecular weight of 246.67 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 141492787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).