2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide

C15H18ClN7O3S — CID 58441138

About 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide

2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide (PubChem CID 58441138) has the molecular formula C15H18ClN7O3S and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide
• PubChem CID: 58441138
• Molecular Formula: C15H18ClN7O3S
• Molecular Weight: 411.88 g/mol
• Exact Mass: 411.09
• IUPAC Name: 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide
• SMILES: CNC(=O)Nc1nc2c(s1)CN(c1cc(C(=O)NCCO)nc(Cl)n1)CC2
• InChI: InChI=1S/C15H18ClN7O3S/c1-17-14(26)22-15-20-8-2-4-23(7-10(8)27-15)11-6-9(19-13(16)21-11)12(25)18-3-5-24/h6,24H,2-5,7H2,1H3,(H,18,25)(H2,17,20,22,26)
• InChIKey: LKVHTADGMRCGKW-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.88
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?

The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide (CID 58441138) is 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide is CNC(=O)Nc1nc2c(s1)CN(c1cc(C(=O)NCCO)nc(Cl)n1)CC2.

What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?

The InChIKey is LKVHTADGMRCGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7O3S/c1-17-14(26)22-15-20-8-2-4-23(7-10(8)27-15)11-6-9(19-13(16)21-11)12(25)18-3-5-24/h6,24H,2-5,7H2,1H3,(H,18,25)(H2,17,20,22,26).

What are the key properties of 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide?

2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide has a molecular weight of 411.88 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-hydroxyethyl)-6-[2-(methylcarbamoylamino)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 58441138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).