N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine

C14H16N4S — CID 16663006

IUPACN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(C#Cc2cnc(NC(C)(C)C)nc2)cs1
InChIInChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)
InChIKeyAHPAEEOLNJMEOV-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.85
Rot. Bonds1

About N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine

N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine (PubChem CID 16663006) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
PubChem CID16663006
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC NameN-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(C#Cc2cnc(NC(C)(C)C)nc2)cs1
InChIInChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18)
InChIKeyAHPAEEOLNJMEOV-UHFFFAOYSA-N
XLogP2.85
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine?
The IUPAC name of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine (CID 16663006) is N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine.
What is the SMILES notation for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine?
The canonical SMILES for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine is Cc1nc(C#Cc2cnc(NC(C)(C)C)nc2)cs1.
What is the InChIKey of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine?
The InChIKey is AHPAEEOLNJMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-10-17-12(9-19-10)6-5-11-7-15-13(16-8-11)18-14(2,3)4/h7-9H,1-4H3,(H,15,16,18).
What are the key properties of N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine?
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine has a molecular weight of 272.38 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 16663006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).