N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide

C18H23ClN4O2 — CID 54568461

IUPACN-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide
SMILESCCCCNC(=O)COc1nc(Cl)cc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H23ClN4O2/c1-4-5-9-20-17(24)11-25-18-22-15(19)10-16(23-18)21-14-8-6-7-12(2)13(14)3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyZVNHGKRQCKMKBR-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.79
Rot. Bonds8

About N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide

N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide (PubChem CID 54568461) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide
PubChem CID54568461
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC NameN-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide
SMILESCCCCNC(=O)COc1nc(Cl)cc(Nc2cccc(C)c2C)n1
InChIInChI=1S/C18H23ClN4O2/c1-4-5-9-20-17(24)11-25-18-22-15(19)10-16(23-18)21-14-8-6-7-12(2)13(14)3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyZVNHGKRQCKMKBR-UHFFFAOYSA-N
XLogP3.79
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
CID 5694
2-[[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]amino]acetamide
CID 54525988
5-(2,3-dimethylanilino)-N-pentylpyrazine-2-carboxamide
CID 109288020
N-butyl-2-(3-ethoxyphenoxy)acetamide
CID 112977682
6-(2,3-dimethylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360277
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-(2-amino-3-methylphenoxy)-N-butylacetamide
CID 54956172
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 7858908
4-(2,3-dimethylanilino)-N-pentylpyridine-2-carboxamide
CID 109217517
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide?
The IUPAC name of N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide (CID 54568461) is N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide.
What is the SMILES notation for N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide?
The canonical SMILES for N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide is CCCCNC(=O)COc1nc(Cl)cc(Nc2cccc(C)c2C)n1.
What is the InChIKey of N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide?
The InChIKey is ZVNHGKRQCKMKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-4-5-9-20-17(24)11-25-18-22-15(19)10-16(23-18)21-14-8-6-7-12(2)13(14)3/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide?
N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide has a molecular weight of 362.86 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide is sourced from PubChem (CID 54568461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).