N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide

C12H18ClN3O2 — CID 114581719

IUPACN-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide
SMILESCCCCNC(=O)C(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-4-5-6-14-12(18)8(2)16-9(3)15-10(13)7-11(16)17/h7-8H,4-6H2,1-3H3,(H,14,18)
InChIKeyFMRWMBIUDWRMCX-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.68
Rot. Bonds5

About N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide

N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide (PubChem CID 114581719) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide
PubChem CID114581719
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC NameN-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide
SMILESCCCCNC(=O)C(C)n1c(C)nc(Cl)cc1=O
InChIInChI=1S/C12H18ClN3O2/c1-4-5-6-14-12(18)8(2)16-9(3)15-10(13)7-11(16)17/h7-8H,4-6H2,1-3H3,(H,14,18)
InChIKeyFMRWMBIUDWRMCX-UHFFFAOYSA-N
XLogP1.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604180
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 113604521
6-Chloro-2-methyl-3-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604146
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopropyl-N-ethylacetamide
CID 113604157
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2-methylpropyl)propanamide
CID 113604166
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopentylpropanamide
CID 113604170
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(2-methylbutan-2-yl)propanamide
CID 113604171
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(ethylcarbamoyl)propanamide
CID 113604177
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-pentan-3-ylacetamide
CID 113604185
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-cyclopentylacetamide
CID 113604189
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-(3-methoxypropyl)acetamide
CID 113604190
2-(4-chloro-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)propanamide
CID 113604200

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide?
The IUPAC name of N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide (CID 114581719) is N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide is CCCCNC(=O)C(C)n1c(C)nc(Cl)cc1=O.
What is the InChIKey of N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide?
The InChIKey is FMRWMBIUDWRMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-4-5-6-14-12(18)8(2)16-9(3)15-10(13)7-11(16)17/h7-8H,4-6H2,1-3H3,(H,14,18).
What are the key properties of N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide?
N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide has a molecular weight of 271.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 114581719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).