N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide

C10H12ClN3O2 — CID 138484901

IUPACN-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nccc(C(=O)CCl)n1
InChIInChI=1S/C10H12ClN3O2/c1-6(2)9(16)14-10-12-4-3-7(13-10)8(15)5-11/h3-4,6H,5H2,1-2H3,(H,12,13,14,16)
InChIKeyNLNUKWATBOWBOE-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.49
Rot. Bonds4

About N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide

N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide (PubChem CID 138484901) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide
PubChem CID138484901
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC NameN-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nccc(C(=O)CCl)n1
InChIInChI=1S/C10H12ClN3O2/c1-6(2)9(16)14-10-12-4-3-7(13-10)8(15)5-11/h3-4,6H,5H2,1-2H3,(H,12,13,14,16)
InChIKeyNLNUKWATBOWBOE-UHFFFAOYSA-N
XLogP1.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminopyrimidin-4-yl)-2-chloroethanone
CID 141454740
N-(2-ethyl-6-methylphenyl)-2-(1-phenylethylamino)pyrimidine-4-carboxamide
CID 109304772
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
(2R)-2,4-dimethyl-N-(4-methylpyrimidin-2-yl)pent-4-enamide
CID 99842138
2-[(2-chlorophenyl)methylamino]-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109305794
2-[(2-methylphenyl)methylamino]-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109303969
N-(4-propan-2-yloxyphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294858
N-(2,6-diethylphenyl)-2-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109301141
2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
1-(2-anilinopyrimidin-4-yl)propan-1-one
CID 10198463

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide (CID 138484901) is N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nccc(C(=O)CCl)n1.
What is the InChIKey of N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide?
The InChIKey is NLNUKWATBOWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-6(2)9(16)14-10-12-4-3-7(13-10)8(15)5-11/h3-4,6H,5H2,1-2H3,(H,12,13,14,16).
What are the key properties of N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide?
N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide has a molecular weight of 241.68 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroacetyl)pyrimidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 138484901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).