2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C17H21ClN4O — CID 112912417

IUPAC2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCC2CCCO2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-12-9-16(19-11-15-3-2-8-23-15)22-17(21-12)20-10-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyMLBWESZNKAVVOY-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.64
Rot. Bonds6

About 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112912417) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112912417
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCC2CCCO2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H21ClN4O/c1-12-9-16(19-11-15-3-2-8-23-15)22-17(21-12)20-10-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H2,19,20,21,22)
InChIKeyMLBWESZNKAVVOY-UHFFFAOYSA-N
XLogP3.64
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[(4-fluorophenyl)methyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912596
6-methyl-2-N-[(3-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912410
4-N-(4-chloro-2-methylphenyl)-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912686
6-methyl-4-N-[(3-methylphenyl)methyl]-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912591
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912428
6-methyl-4-N-(oxolan-2-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912422
6-N-[2-(4-chlorophenyl)ethyl]-2-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870038
6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 23993069
6-methyl-2-N-(oxolan-2-ylmethyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112912645
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912581
4-N-(oxolan-2-ylmethyl)-6-phenyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112935622
6-methyl-N-(oxolan-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
CID 43395188

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112912417) is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(NCC2CCCO2)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is MLBWESZNKAVVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-9-16(19-11-15-3-2-8-23-15)22-17(21-12)20-10-13-4-6-14(18)7-5-13/h4-7,9,15H,2-3,8,10-11H2,1H3,(H2,19,20,21,22).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 332.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112912417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).