6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile

C21H21ClN6OS — CID 127038575

About 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile

6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile (PubChem CID 127038575) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile
• PubChem CID: 127038575
• Molecular Formula: C21H21ClN6OS
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.12
• IUPAC Name: 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile
• SMILES: Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc(C#N)cn3)nc(Cl)c2C)s1
• InChI: InChI=1S/C21H21ClN6OS/c1-11-19(22)27-21(28-20(11)25-9-18-12(2)26-13(3)30-18)29-10-15-6-16(15)17-5-4-14(7-23)8-24-17/h4-5,8,15-16H,6,9-10H2,1-3H3,(H,25,27,28)
• InChIKey: LGAGQDRHVWGBON-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile (CID 127038575) is 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile is Cc1nc(C)c(CNc2nc(OCC3CC3c3ccc(C#N)cn3)nc(Cl)c2C)s1.

What is the InChIKey of 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile?

The InChIKey is LGAGQDRHVWGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-11-19(22)27-21(28-20(11)25-9-18-12(2)26-13(3)30-18)29-10-15-6-16(15)17-5-4-14(7-23)8-24-17/h4-5,8,15-16H,6,9-10H2,1-3H3,(H,25,27,28).

What are the key properties of 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile?

6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile has a molecular weight of 440.96 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[4-chloro-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-5-methylpyrimidin-2-yl]oxymethyl]cyclopropyl]pyridine-3-carbonitrile is sourced from PubChem (CID 127038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).