3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

C15H18N4O2S — CID 71855939

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)cs2)c1=O
InChIInChI=1S/C15H18N4O2S/c1-5-18-7-10(6-16)13(20)19(14(18)21)8-12-17-11(9-22-12)15(2,3)4/h7,9H,5,8H2,1-4H3
InChIKeyAEYHZGAPCPDVGP-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.70
Rot. Bonds3

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 71855939) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID71855939
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)cs2)c1=O
InChIInChI=1S/C15H18N4O2S/c1-5-18-7-10(6-16)13(20)19(14(18)21)8-12-17-11(9-22-12)15(2,3)4/h7,9H,5,8H2,1-4H3
InChIKeyAEYHZGAPCPDVGP-UHFFFAOYSA-N
XLogP1.70
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile (CID 71855939) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(Cc2nc(C(C)(C)C)cs2)c1=O.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is AEYHZGAPCPDVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-5-18-7-10(6-16)13(20)19(14(18)21)8-12-17-11(9-22-12)15(2,3)4/h7,9H,5,8H2,1-4H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-ethyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 71855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).