N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide

C18H23ClN4O — CID 109263556

IUPACN-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(NCCC(C)C)nc2)c(Cl)c1
InChIInChI=1S/C18H23ClN4O/c1-11(2)5-6-20-18-21-9-14(10-22-18)17(24)23-16-13(4)7-12(3)8-15(16)19/h7-11H,5-6H2,1-4H3,(H,23,24)(H,20,21,22)
InChIKeyROLBVLJAAQETIK-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.46
Rot. Bonds6

About N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide (PubChem CID 109263556) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
PubChem CID109263556
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
SMILESCc1cc(C)c(NC(=O)c2cnc(NCCC(C)C)nc2)c(Cl)c1
InChIInChI=1S/C18H23ClN4O/c1-11(2)5-6-20-18-21-9-14(10-22-18)17(24)23-16-13(4)7-12(3)8-15(16)19/h7-11H,5-6H2,1-4H3,(H,23,24)(H,20,21,22)
InChIKeyROLBVLJAAQETIK-UHFFFAOYSA-N
XLogP4.46
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4,6-dimethylanilino)-N-(3-methylbutyl)pyrimidine-5-carboxamide
CID 109263439
N-(2-chloro-4,6-dimethylphenyl)-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259314
N-(2-chloro-4,6-dimethylphenyl)-6-(3-methylbutylamino)pyridazine-3-carboxamide
CID 109125187
2-(pentylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109263774
2-[(4-chlorophenyl)methylamino]-N-(2,4,6-trimethylphenyl)pyrimidine-5-carboxamide
CID 109257723
6-methyl-2-(3-methylbutylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109333110
5-(3-methylbutylamino)-N-(2,4,6-trimethylphenyl)pyridine-3-carboxamide
CID 109239926
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 109265605
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-(2-methylpropyl)pyridine-3,5-dicarboxamide
CID 109102216
4-(3-methylbutylamino)-N-(2,4,6-trimethylphenyl)pyridine-2-carboxamide
CID 109217411
N-(4-ethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109263536
2-(3-methylbutylamino)-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 109263606

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide (CID 109263556) is N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide is Cc1cc(C)c(NC(=O)c2cnc(NCCC(C)C)nc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
The InChIKey is ROLBVLJAAQETIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-11(2)5-6-20-18-21-9-14(10-22-18)17(24)23-16-13(4)7-12(3)8-15(16)19/h7-11H,5-6H2,1-4H3,(H,23,24)(H,20,21,22).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide has a molecular weight of 346.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109263556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).