2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine

C15H17ClN4 — CID 112907715

IUPAC2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(C)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN4/c1-3-8-17-14-9-11(2)19-15(20-14)18-10-12-4-6-13(16)7-5-12/h3-7,9H,1,8,10H2,2H3,(H2,17,18,19,20)
InChIKeyWTBLSOHXSOQXTO-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.65
Rot. Bonds6

About 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112907715) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112907715
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(C)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN4/c1-3-8-17-14-9-11(2)19-15(20-14)18-10-12-4-6-13(16)7-5-12/h3-7,9H,1,8,10H2,2H3,(H2,17,18,19,20)
InChIKeyWTBLSOHXSOQXTO-UHFFFAOYSA-N
XLogP3.65
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
CID 112907684
4-N-(4-chlorophenyl)-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907997
N-[(4-chlorophenyl)methyl]-4,6-dimethylpyrimidin-2-amine chloride
CID 53351957
6-methyl-4-N-prop-2-enyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112907721
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
4-N-[(4-chlorophenyl)methyl]-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918009
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112918090
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972
2-N-(2-chlorophenyl)-4-N-[(4-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918017
2-N-[2-(4-chlorophenyl)ethyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933289
2-N-(2,3-dichlorophenyl)-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907868
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112912417

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112907715) is 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1cc(C)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is WTBLSOHXSOQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-3-8-17-14-9-11(2)19-15(20-14)18-10-12-4-6-13(16)7-5-12/h3-7,9H,1,8,10H2,2H3,(H2,17,18,19,20).
What are the key properties of 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 288.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methyl]-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).