2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride

C16H21ClN4O2 — CID 24766735

IUPAC2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
SMILESCC(=O)OCCNc1nc(C)cc(Nc2ccc(C)cc2)n1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-11-4-6-14(7-5-11)19-15-10-12(2)18-16(20-15)17-8-9-22-13(3)21;/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20);1H
InChIKeyAEYIPZOTZYESDV-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.23
Rot. Bonds6

About 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride

2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride (PubChem CID 24766735) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
PubChem CID24766735
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
SMILESCC(=O)OCCNc1nc(C)cc(Nc2ccc(C)cc2)n1.Cl
InChIInChI=1S/C16H20N4O2.ClH/c1-11-4-6-14(7-5-11)19-15-10-12(2)18-16(20-15)17-8-9-22-13(3)21;/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20);1H
InChIKeyAEYIPZOTZYESDV-UHFFFAOYSA-N
XLogP3.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-bromoanilino)-6-methylpyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766729
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 121075015
1-(3,5-difluorophenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122324911
1-(3,4-dimethoxyphenyl)-3-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]urea
CID 122325232
1-[4-[[6-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112916574
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
2-methoxy-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzamide
CID 122324837
N-[4-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112908412
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
2,4-dimethyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122324881
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-1-carboxamide
CID 122325017

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The IUPAC name of 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride (CID 24766735) is 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride.
What is the SMILES notation for 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The canonical SMILES for 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride is CC(=O)OCCNc1nc(C)cc(Nc2ccc(C)cc2)n1.Cl.
What is the InChIKey of 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
The InChIKey is AEYIPZOTZYESDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c1-11-4-6-14(7-5-11)19-15-10-12(2)18-16(20-15)17-8-9-22-13(3)21;/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20);1H.
What are the key properties of 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride?
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride is sourced from PubChem (CID 24766735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).