4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

C17H23ClN4O — CID 112911945

IUPAC4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-13-11-16(22-17(21-13)20-8-4-10-23-2)19-9-7-14-5-3-6-15(18)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,21,22)
InChIKeyOYCXASIRRTYZSI-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.54
Rot. Bonds9

About 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine

4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112911945) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112911945
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
SMILESCOCCCNc1nc(C)cc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-13-11-16(22-17(21-13)20-8-4-10-23-2)19-9-7-14-5-3-6-15(18)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,21,22)
InChIKeyOYCXASIRRTYZSI-UHFFFAOYSA-N
XLogP3.54
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.54
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

2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
CID 112913490
2-N-(3-methoxypropyl)-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911933
N-[2-(3-chlorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 78845412
2-N-tert-butyl-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112924756
2-N-benzyl-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911702
2-N-(4-chlorophenyl)-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112926476
4-N-(2-methoxyethyl)-6-methyl-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112911380
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917787
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,6-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926552
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(2-fluorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917241
6-[2-(3-chlorophenyl)ethylamino]-N-(3-methoxypropyl)-2-methylpyrimidine-4-carboxamide
CID 109365227

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine (CID 112911945) is 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is COCCCNc1nc(C)cc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is OYCXASIRRTYZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-13-11-16(22-17(21-13)20-8-4-10-23-2)19-9-7-14-5-3-6-15(18)12-14/h3,5-6,11-12H,4,7-10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine?
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 334.85 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112911945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).