6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine

C22H27N7S — CID 172850493

IUPAC6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(Nc3cnn(C)n3)ncn2)ccc1CN1C=CSC1C(C)(C)C
InChIInChI=1S/C22H27N7S/c1-15-10-16(6-7-17(15)13-29-8-9-30-21(29)22(2,3)4)18-11-19(24-14-23-18)26-20-12-25-28(5)27-20/h6-12,14,21H,13H2,1-5H3,(H,23,24,26,27)
InChIKeyXZQGGVPBCGBLGF-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.72
Rot. Bonds5

About 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine

6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine (PubChem CID 172850493) has the molecular formula C22H27N7S and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine
PubChem CID172850493
Molecular FormulaC22H27N7S
Molecular Weight421.57 g/mol
Exact Mass421.20
IUPAC Name6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine
SMILESCc1cc(-c2cc(Nc3cnn(C)n3)ncn2)ccc1CN1C=CSC1C(C)(C)C
InChIInChI=1S/C22H27N7S/c1-15-10-16(6-7-17(15)13-29-8-9-30-21(29)22(2,3)4)18-11-19(24-14-23-18)26-20-12-25-28(5)27-20/h6-12,14,21H,13H2,1-5H3,(H,23,24,26,27)
InChIKeyXZQGGVPBCGBLGF-UHFFFAOYSA-N
XLogP4.72
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine (CID 172850493) is 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine is Cc1cc(-c2cc(Nc3cnn(C)n3)ncn2)ccc1CN1C=CSC1C(C)(C)C.
What is the InChIKey of 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine?
The InChIKey is XZQGGVPBCGBLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7S/c1-15-10-16(6-7-17(15)13-29-8-9-30-21(29)22(2,3)4)18-11-19(24-14-23-18)26-20-12-25-28(5)27-20/h6-12,14,21H,13H2,1-5H3,(H,23,24,26,27).
What are the key properties of 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine?
6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine has a molecular weight of 421.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-3-methylphenyl]-N-(2-methyltriazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 172850493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).