3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide

C9H12ClN3O — CID 63679565

IUPAC3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ncccn1
InChIInChI=1S/C9H12ClN3O/c1-9(2,6-10)7(14)13-8-11-4-3-5-12-8/h3-5H,6H2,1-2H3,(H,11,12,13,14)
InChIKeyKQIJQPGNSDODAE-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.68
Rot. Bonds3

About 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide

3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide (PubChem CID 63679565) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide
PubChem CID63679565
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ncccn1
InChIInChI=1S/C9H12ClN3O/c1-9(2,6-10)7(14)13-8-11-4-3-5-12-8/h3-5H,6H2,1-2H3,(H,11,12,13,14)
InChIKeyKQIJQPGNSDODAE-UHFFFAOYSA-N
XLogP1.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide (CID 63679565) is 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide is CC(C)(CCl)C(=O)Nc1ncccn1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide?
The InChIKey is KQIJQPGNSDODAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-9(2,6-10)7(14)13-8-11-4-3-5-12-8/h3-5H,6H2,1-2H3,(H,11,12,13,14).
What are the key properties of 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide?
3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide has a molecular weight of 213.67 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 63679565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).