6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine

C18H15N5O — CID 58513170

IUPAC6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(-c2nc(N)nc(N)c2C#Cc2cccnc2)c1
InChIInChI=1S/C18H15N5O/c1-24-14-6-2-5-13(10-14)16-15(17(19)23-18(20)22-16)8-7-12-4-3-9-21-11-12/h2-6,9-11H,1H3,(H4,19,20,22,23)
InChIKeyQTCWDZQPSOLUAG-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.11
Rot. Bonds2

About 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine

6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine (PubChem CID 58513170) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
PubChem CID58513170
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
SMILESCOc1cccc(-c2nc(N)nc(N)c2C#Cc2cccnc2)c1
InChIInChI=1S/C18H15N5O/c1-24-14-6-2-5-13(10-14)16-15(17(19)23-18(20)22-16)8-7-12-4-3-9-21-11-12/h2-6,9-11H,1H3,(H4,19,20,22,23)
InChIKeyQTCWDZQPSOLUAG-UHFFFAOYSA-N
XLogP2.11
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine 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 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine (CID 58513170) is 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine is COc1cccc(-c2nc(N)nc(N)c2C#Cc2cccnc2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The InChIKey is QTCWDZQPSOLUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-24-14-6-2-5-13(10-14)16-15(17(19)23-18(20)22-16)8-7-12-4-3-9-21-11-12/h2-6,9-11H,1H3,(H4,19,20,22,23).
What are the key properties of 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine has a molecular weight of 317.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58513170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).