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

C18H26ClN5 — CID 112913490

IUPAC2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H26ClN5/c1-14-12-17(20-9-5-11-24(2)3)23-18(22-14)21-10-8-15-6-4-7-16(19)13-15/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,20,21,22,23)
InChIKeyPIMIJXONHHCSPW-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.46
Rot. Bonds9

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

2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112913490) has the molecular formula C18H26ClN5 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112913490
Molecular FormulaC18H26ClN5
Molecular Weight347.89 g/mol
Exact Mass347.19
IUPAC Name2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCCN(C)C)nc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C18H26ClN5/c1-14-12-17(20-9-5-11-24(2)3)23-18(22-14)21-10-8-15-6-4-7-16(19)13-15/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,20,21,22,23)
InChIKeyPIMIJXONHHCSPW-UHFFFAOYSA-N
XLogP3.46
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.46
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-[3-(dimethylamino)propyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112913622
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911945
N-[2-(3-chlorophenyl)ethyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325463
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-(4-chlorophenyl)-4-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112926476
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917787
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-methyl-4-N-(2-phenylethyl)-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920056
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112926473
4-N-[3-(dimethylamino)propyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80777282

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine (CID 112913490) is 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCCCN(C)C)nc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PIMIJXONHHCSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5/c1-14-12-17(20-9-5-11-24(2)3)23-18(22-14)21-10-8-15-6-4-7-16(19)13-15/h4,6-7,12-13H,5,8-11H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine?
2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 347.89 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-chlorophenyl)ethyl]-4-N-[3-(dimethylamino)propyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112913490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).