5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride

C18H21ClN4O3 — CID 23323052

IUPAC5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCOc1cc2cc(Cc3cnc(N)nc3N)ccc2c(OC)c1OC.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-23-14-8-11-6-10(7-12-9-21-18(20)22-17(12)19)4-5-13(11)15(24-2)16(14)25-3;/h4-6,8-9H,7H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyAQJKNSTZGLPBGZ-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.83
Rot. Bonds5

About 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride

5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 23323052) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
PubChem CID23323052
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride
SMILESCOc1cc2cc(Cc3cnc(N)nc3N)ccc2c(OC)c1OC.Cl
InChIInChI=1S/C18H20N4O3.ClH/c1-23-14-8-11-6-10(7-12-9-21-18(20)22-17(12)19)4-5-13(11)15(24-2)16(14)25-3;/h4-6,8-9H,7H2,1-3H3,(H4,19,20,21,22);1H
InChIKeyAQJKNSTZGLPBGZ-UHFFFAOYSA-N
XLogP2.83
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride (CID 23323052) is 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride is COc1cc2cc(Cc3cnc(N)nc3N)ccc2c(OC)c1OC.Cl.
What is the InChIKey of 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is AQJKNSTZGLPBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3.ClH/c1-23-14-8-11-6-10(7-12-9-21-18(20)22-17(12)19)4-5-13(11)15(24-2)16(14)25-3;/h4-6,8-9H,7H2,1-3H3,(H4,19,20,21,22);1H.
What are the key properties of 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride?
5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,6,7-trimethoxynaphthalen-2-yl)methyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 23323052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).