1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide

C17H26N4O3S — CID 72837326

IUPAC1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
SMILESCn1c(C(=O)NC2CCN(C3CCSCC3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H26N4O3S/c1-19-14(11-15(22)20(2)17(19)24)16(23)18-12-3-7-21(8-4-12)13-5-9-25-10-6-13/h11-13H,3-10H2,1-2H3,(H,18,23)
InChIKeyMNEGNBSKOTUDBP-UHFFFAOYSA-N
MW366.49 g/mol
LogP0.17
Rot. Bonds3

About 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide

1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide (PubChem CID 72837326) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
PubChem CID72837326
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide
SMILESCn1c(C(=O)NC2CCN(C3CCSCC3)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H26N4O3S/c1-19-14(11-15(22)20(2)17(19)24)16(23)18-12-3-7-21(8-4-12)13-5-9-25-10-6-13/h11-13H,3-10H2,1-2H3,(H,18,23)
InChIKeyMNEGNBSKOTUDBP-UHFFFAOYSA-N
XLogP0.17
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 50.17
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-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide (CID 72837326) is 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide is Cn1c(C(=O)NC2CCN(C3CCSCC3)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
The InChIKey is MNEGNBSKOTUDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-19-14(11-15(22)20(2)17(19)24)16(23)18-12-3-7-21(8-4-12)13-5-9-25-10-6-13/h11-13H,3-10H2,1-2H3,(H,18,23).
What are the key properties of 1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide?
1,3-dimethyl-2,6-dioxo-N-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 0.17, 3 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-[1-(thian-4-yl)piperidin-4-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 72837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).