4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

C17H21ClN4O — CID 112870102

IUPAC4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC2CCCO2)cc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H21ClN4O/c1-11-8-13(18)5-6-15(11)22-17-9-16(20-12(2)21-17)19-10-14-4-3-7-23-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyTVCZGQBZAIUHMC-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.08
Rot. Bonds5

About 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine

4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 112870102) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
PubChem CID112870102
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
SMILESCc1nc(NCC2CCCO2)cc(Nc2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H21ClN4O/c1-11-8-13(18)5-6-15(11)22-17-9-16(20-12(2)21-17)19-10-14-4-3-7-23-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyTVCZGQBZAIUHMC-UHFFFAOYSA-N
XLogP4.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880669
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912686
4-N-(2,5-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870079
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
4-N-(2-chloro-4,6-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870105
2-methyl-6-N-(oxolan-2-ylmethyl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870088
6-N-(4-chloro-2-methylphenyl)-4-N-cyclohexyl-2-methylpyrimidine-4,6-diamine
CID 112869075
6-chloro-2-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62480935
methyl 2-[[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112870128
2-N-(4-chloro-2-methylphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 56729091
2-methyl-6-N-(3-methylbutyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870060

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine (CID 112870102) is 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is Cc1nc(NCC2CCCO2)cc(Nc2ccc(Cl)cc2C)n1.
What is the InChIKey of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is TVCZGQBZAIUHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-8-13(18)5-6-15(11)22-17-9-16(20-12(2)21-17)19-10-14-4-3-7-23-14/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine?
4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 332.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-methylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112870102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).