6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine

C21H24ClN5O2 — CID 22545988

IUPAC6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2N)cc1
InChIInChI=1S/C21H24ClN5O2/c1-3-4-11-29-16-8-6-15(7-9-16)26-20-19(23)21(25-13-24-20)27-17-12-14(22)5-10-18(17)28-2/h5-10,12-13H,3-4,11,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyZKOFCBCIMTXSOW-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.39
Rot. Bonds9

About 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine (PubChem CID 22545988) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
PubChem CID22545988
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine
SMILESCCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2N)cc1
InChIInChI=1S/C21H24ClN5O2/c1-3-4-11-29-16-8-6-15(7-9-16)26-20-19(23)21(25-13-24-20)27-17-12-14(22)5-10-18(17)28-2/h5-10,12-13H,3-4,11,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyZKOFCBCIMTXSOW-UHFFFAOYSA-N
XLogP5.39
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.39
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

6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
6-N-(2,4-dichlorophenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142724
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149250
6-N-(4-butoxyphenyl)-4-N-(2,5-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22547012
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19142974
4-N-(4-butoxyphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544296
4-N-(4-chlorophenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19148675
2-methylpropyl 4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22546040
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
3-N-(5-chloro-2-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80725424

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine (CID 22545988) is 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine is CCCCOc1ccc(Nc2ncnc(Nc3cc(Cl)ccc3OC)c2N)cc1.
What is the InChIKey of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine?
The InChIKey is ZKOFCBCIMTXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-3-4-11-29-16-8-6-15(7-9-16)26-20-19(23)21(25-13-24-20)27-17-12-14(22)5-10-18(17)28-2/h5-10,12-13H,3-4,11,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine?
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 413.91 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).