6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine

C16H22ClN5O2 — CID 19134919

IUPAC6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N
InChIInChI=1S/C16H22ClN5O2/c1-4-5-6-19-15-14(18)16(21-9-20-15)22-11-7-10(17)12(23-2)8-13(11)24-3/h7-9H,4-6,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyQHCKJVOWENPQOI-UHFFFAOYSA-N
MW351.84 g/mol
LogP3.68
Rot. Bonds8

About 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine

6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19134919) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID19134919
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N
InChIInChI=1S/C16H22ClN5O2/c1-4-5-6-19-15-14(18)16(21-9-20-15)22-11-7-10(17)12(23-2)8-13(11)24-3/h7-9H,4-6,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyQHCKJVOWENPQOI-UHFFFAOYSA-N
XLogP3.68
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 19153377
6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19134851
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149250
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(oxolan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22543090
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19153374
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931
4-N-(4-chloro-2,5-dimethoxyphenyl)-5-ethylpyrimidine-4,6-diamine
CID 80748285

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine (CID 19134919) is 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2cc(Cl)c(OC)cc2OC)c1N.
What is the InChIKey of 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is QHCKJVOWENPQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-4-5-6-19-15-14(18)16(21-9-20-15)22-11-7-10(17)12(23-2)8-13(11)24-3/h7-9H,4-6,18H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 351.84 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19134919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).