3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

C9H12ClFN4O — CID 79080735

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O/c1-15(2)7(16)3-4-12-8-6(11)5-13-9(10)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyFWBSYVZBVDTLGP-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.16
Rot. Bonds4

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (PubChem CID 79080735) has the molecular formula C9H12ClFN4O and a molecular weight of 246.67 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
PubChem CID79080735
Molecular FormulaC9H12ClFN4O
Molecular Weight246.67 g/mol
Exact Mass246.07
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1nc(Cl)ncc1F
InChIInChI=1S/C9H12ClFN4O/c1-15(2)7(16)3-4-12-8-6(11)5-13-9(10)14-8/h5H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyFWBSYVZBVDTLGP-UHFFFAOYSA-N
XLogP1.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide (CID 79080735) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is FWBSYVZBVDTLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN4O/c1-15(2)7(16)3-4-12-8-6(11)5-13-9(10)14-8/h5H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 246.67 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 79080735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).