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

C9H12ClFN4O — CID 106346821

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(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)
InChIKeyCNVLHOCDCWCOAE-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.19
Rot. Bonds4

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

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide (PubChem CID 106346821) has the molecular formula C9H12ClFN4O and a molecular weight of 246.67 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
PubChem CID106346821
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide
SMILESCC(C)C(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)
InChIKeyCNVLHOCDCWCOAE-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide (CID 106346821) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide is CC(C)C(Nc1nc(Cl)ncc1F)C(N)=O.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
The InChIKey is CNVLHOCDCWCOAE-UHFFFAOYSA-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).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide?
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 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 106346821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).