1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide

C16H20N4O3S — CID 72842531

IUPAC1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide
SMILESCn1c(C(=O)NCCc2nc3c(s2)CCCC3)cc(=O)n(C)c1=O
InChIInChI=1S/C16H20N4O3S/c1-19-11(9-14(21)20(2)16(19)23)15(22)17-8-7-13-18-10-5-3-4-6-12(10)24-13/h9H,3-8H2,1-2H3,(H,17,22)
InChIKeyRXLOPLRBPILXPC-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.39
Rot. Bonds4

About 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide

1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 72842531) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID72842531
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide
SMILESCn1c(C(=O)NCCc2nc3c(s2)CCCC3)cc(=O)n(C)c1=O
InChIInChI=1S/C16H20N4O3S/c1-19-11(9-14(21)20(2)16(19)23)15(22)17-8-7-13-18-10-5-3-4-6-12(10)24-13/h9H,3-8H2,1-2H3,(H,17,22)
InChIKeyRXLOPLRBPILXPC-UHFFFAOYSA-N
XLogP0.39
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide (CID 72842531) is 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide is Cn1c(C(=O)NCCc2nc3c(s2)CCCC3)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is RXLOPLRBPILXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19-11(9-14(21)20(2)16(19)23)15(22)17-8-7-13-18-10-5-3-4-6-12(10)24-13/h9H,3-8H2,1-2H3,(H,17,22).
What are the key properties of 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide?
1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 72842531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).