6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine

C19H18ClN5OS — CID 127042166

About 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine (PubChem CID 127042166) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine
• PubChem CID: 127042166
• Molecular Formula: C19H18ClN5OS
• Molecular Weight: 399.91 g/mol
• Exact Mass: 399.09
• IUPAC Name: 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine
• SMILES: Cc1nc(C)c(CNc2nc(OCC#Cc3ccccn3)nc(Cl)c2C)s1
• InChI: InChI=1S/C19H18ClN5OS/c1-12-17(20)24-19(26-10-6-8-15-7-4-5-9-21-15)25-18(12)22-11-16-13(2)23-14(3)27-16/h4-5,7,9H,10-11H2,1-3H3,(H,22,24,25)
• InChIKey: QGXVZSSOCCXFBD-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 72.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.91
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine?

The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine (CID 127042166) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine is Cc1nc(C)c(CNc2nc(OCC#Cc3ccccn3)nc(Cl)c2C)s1.

What is the InChIKey of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine?

The InChIKey is QGXVZSSOCCXFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-12-17(20)24-19(26-10-6-8-15-7-4-5-9-21-15)25-18(12)22-11-16-13(2)23-14(3)27-16/h4-5,7,9H,10-11H2,1-3H3,(H,22,24,25).

What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine?

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine has a molecular weight of 399.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-ylprop-2-ynoxy)pyrimidin-4-amine is sourced from PubChem (CID 127042166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).