N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide

C10H14ClN3O — CID 102922852

IUPACN-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide
SMILESCC(C)(CCCl)NC(=O)c1cncnc1
InChIInChI=1S/C10H14ClN3O/c1-10(2,3-4-11)14-9(15)8-5-12-7-13-6-8/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyWZICDHLHCUEWJU-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.61
Rot. Bonds4

About N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide

N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide (PubChem CID 102922852) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide
PubChem CID102922852
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC NameN-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide
SMILESCC(C)(CCCl)NC(=O)c1cncnc1
InChIInChI=1S/C10H14ClN3O/c1-10(2,3-4-11)14-9(15)8-5-12-7-13-6-8/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyWZICDHLHCUEWJU-UHFFFAOYSA-N
XLogP1.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.61
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 N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide (CID 102922852) is N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide is CC(C)(CCCl)NC(=O)c1cncnc1.
What is the InChIKey of N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide?
The InChIKey is WZICDHLHCUEWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c1-10(2,3-4-11)14-9(15)8-5-12-7-13-6-8/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide?
N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide has a molecular weight of 227.69 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutan-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 102922852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).