3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile

C18H15N7S — CID 145104275

About 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile

3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile (PubChem CID 145104275) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile
• PubChem CID: 145104275
• Molecular Formula: C18H15N7S
• Molecular Weight: 361.43 g/mol
• Exact Mass: 361.11
• IUPAC Name: 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nccc(-c3csc(NC4=NCCCN4)n3)n2)c1
• InChI: InChI=1S/C18H15N7S/c19-10-12-3-1-4-13(9-12)16-20-8-5-14(23-16)15-11-26-18(24-15)25-17-21-6-2-7-22-17/h1,3-5,8-9,11H,2,6-7H2,(H2,21,22,24,25)
• InChIKey: ODWAXWFHDRQJAJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.43
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile (CID 145104275) is 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2nccc(-c3csc(NC4=NCCCN4)n3)n2)c1.

What is the InChIKey of 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile?

The InChIKey is ODWAXWFHDRQJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c19-10-12-3-1-4-13(9-12)16-20-8-5-14(23-16)15-11-26-18(24-15)25-17-21-6-2-7-22-17/h1,3-5,8-9,11H,2,6-7H2,(H2,21,22,24,25).

What are the key properties of 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile?

3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile has a molecular weight of 361.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)-1,3-thiazol-4-yl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 145104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).