4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

C18H25ClN6O — CID 23648009

IUPAC4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCC2)n1
InChIInChI=1S/C18H25ClN6O/c1-3-4-9-20-16-22-17(24-18(23-16)25-10-5-6-11-25)21-14-12-13(19)7-8-15(14)26-2/h7-8,12H,3-6,9-11H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyWFRPIZTYTLAABQ-UHFFFAOYSA-N
MW376.89 g/mol
LogP4.09
Rot. Bonds8

About 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine

4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 23648009) has the molecular formula C18H25ClN6O and a molecular weight of 376.89 g/mol. Its IUPAC name is 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID23648009
Molecular FormulaC18H25ClN6O
Molecular Weight376.89 g/mol
Exact Mass376.18
IUPAC Name4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCC2)n1
InChIInChI=1S/C18H25ClN6O/c1-3-4-9-20-16-22-17(24-18(23-16)25-10-5-6-11-25)21-14-12-13(19)7-8-15(14)26-2/h7-8,12H,3-6,9-11H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyWFRPIZTYTLAABQ-UHFFFAOYSA-N
XLogP4.09
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 23648009) is 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is CCCCNc1nc(Nc2cc(Cl)ccc2OC)nc(N2CCCC2)n1.
What is the InChIKey of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is WFRPIZTYTLAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O/c1-3-4-9-20-16-22-17(24-18(23-16)25-10-5-6-11-25)21-14-12-13(19)7-8-15(14)26-2/h7-8,12H,3-6,9-11H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 376.89 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-(5-chloro-2-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23648009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).