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

C16H22ClN5 — CID 112870610

IUPAC4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCCN(C)C)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5/c1-12-19-15(18-9-4-10-22(2)3)11-16(20-12)21-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyUHXANPMZNMSVEJ-UHFFFAOYSA-N
MW319.84 g/mol
LogP3.55
Rot. Bonds7

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

4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 112870610) has the molecular formula C16H22ClN5 and a molecular weight of 319.84 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
PubChem CID112870610
Molecular FormulaC16H22ClN5
Molecular Weight319.84 g/mol
Exact Mass319.16
IUPAC Name4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(NCCCN(C)C)cc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN5/c1-12-19-15(18-9-4-10-22(2)3)11-16(20-12)21-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21)
InChIKeyUHXANPMZNMSVEJ-UHFFFAOYSA-N
XLogP3.55
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.55
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

6-N-butyl-4-N-(4-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112867947
4-N-(4-bromo-3-methylphenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870659
4-N-(4-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870290
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112870195
4-N-tert-butyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870568
6-N-[3-(dimethylamino)propyl]-4-N-(2-methoxyethyl)-2-methylpyrimidine-4,6-diamine
CID 112869453
6-N-[3-(dimethylamino)propyl]-4-N-(2-ethylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112870595
6-N-butyl-4-N-(3,4-dichlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868007
4-N-benzyl-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine
CID 112870518
6-N-[3-(dimethylamino)propyl]-2-methyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112870599
4-N-(4-chlorophenyl)-6-N-[2-(3-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874228
6-N-butyl-4-N-(4-tert-butylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112867942

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine (CID 112870610) is 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine is Cc1nc(NCCCN(C)C)cc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is UHXANPMZNMSVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5/c1-12-19-15(18-9-4-10-22(2)3)11-16(20-12)21-14-7-5-13(17)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 319.84 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112870610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).