4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

C18H18N8S — CID 135272728

IUPAC4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4nc(C)cs4)nc(N)n3)nn2)n1
InChIInChI=1S/C18H18N8S/c1-3-12-5-4-6-13(21-12)8-26-9-16(24-25-26)14-7-15(23-18(19)22-14)17-20-11(2)10-27-17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22,23)
InChIKeyWXOIKWFUQXFORH-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.75
Rot. Bonds5

About 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 135272728) has the molecular formula C18H18N8S and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID135272728
Molecular FormulaC18H18N8S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4nc(C)cs4)nc(N)n3)nn2)n1
InChIInChI=1S/C18H18N8S/c1-3-12-5-4-6-13(21-12)8-26-9-16(24-25-26)14-7-15(23-18(19)22-14)17-20-11(2)10-27-17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22,23)
InChIKeyWXOIKWFUQXFORH-UHFFFAOYSA-N
XLogP2.75
TPSA108.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (CID 135272728) is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is CCc1cccc(Cn2cc(-c3cc(-c4nc(C)cs4)nc(N)n3)nn2)n1.
What is the InChIKey of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is WXOIKWFUQXFORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8S/c1-3-12-5-4-6-13(21-12)8-26-9-16(24-25-26)14-7-15(23-18(19)22-14)17-20-11(2)10-27-17/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22,23).
What are the key properties of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 378.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(4-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 135272728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).