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

C11H8ClN5 — CID 58513234

IUPAC6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(C#Cc2cccnc2)c(Cl)n1
InChIInChI=1S/C11H8ClN5/c12-9-8(10(13)17-11(14)16-9)4-3-7-2-1-5-15-6-7/h1-2,5-6H,(H4,13,14,16,17)
InChIKeyAYMLRQXQZPMGBT-UHFFFAOYSA-N
MW245.67 g/mol
LogP1.09
Rot. Bonds

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

6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine (PubChem CID 58513234) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
PubChem CID58513234
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(C#Cc2cccnc2)c(Cl)n1
InChIInChI=1S/C11H8ClN5/c12-9-8(10(13)17-11(14)16-9)4-3-7-2-1-5-15-6-7/h1-2,5-6H,(H4,13,14,16,17)
InChIKeyAYMLRQXQZPMGBT-UHFFFAOYSA-N
XLogP1.09
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine (CID 58513234) is 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine is Nc1nc(N)c(C#Cc2cccnc2)c(Cl)n1.
What is the InChIKey of 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
The InChIKey is AYMLRQXQZPMGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-9-8(10(13)17-11(14)16-9)4-3-7-2-1-5-15-6-7/h1-2,5-6H,(H4,13,14,16,17).
What are the key properties of 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine?
6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine has a molecular weight of 245.67 g/mol, XLogP of 1.09, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58513234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).