2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole

C17H18N6S — CID 71892452

IUPAC2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole
SMILESc1cnc(-c2nc(CN3CCCC(c4ccncn4)C3)cs2)nc1
InChIInChI=1S/C17H18N6S/c1-3-13(15-4-7-18-12-21-15)9-23(8-1)10-14-11-24-17(22-14)16-19-5-2-6-20-16/h2,4-7,11-13H,1,3,8-10H2
InChIKeyBACXPMJSJIJMPW-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.77
Rot. Bonds4

About 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole

2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole (PubChem CID 71892452) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole
PubChem CID71892452
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC Name2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole
SMILESc1cnc(-c2nc(CN3CCCC(c4ccncn4)C3)cs2)nc1
InChIInChI=1S/C17H18N6S/c1-3-13(15-4-7-18-12-21-15)9-23(8-1)10-14-11-24-17(22-14)16-19-5-2-6-20-16/h2,4-7,11-13H,1,3,8-10H2
InChIKeyBACXPMJSJIJMPW-UHFFFAOYSA-N
XLogP2.77
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole (CID 71892452) is 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole is c1cnc(-c2nc(CN3CCCC(c4ccncn4)C3)cs2)nc1.
What is the InChIKey of 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole?
The InChIKey is BACXPMJSJIJMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-3-13(15-4-7-18-12-21-15)9-23(8-1)10-14-11-24-17(22-14)16-19-5-2-6-20-16/h2,4-7,11-13H,1,3,8-10H2.
What are the key properties of 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole?
2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole has a molecular weight of 338.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-4-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 71892452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).