5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C18H20N6O3S — CID 170981704

IUPAC5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(=O)[nH]c(=O)[nH]c4s3)CC2)cn1
InChIInChI=1S/C18H20N6O3S/c1-19-16(26)14-3-2-11(9-20-14)24-6-4-23(5-7-24)10-12-8-13-15(25)21-18(27)22-17(13)28-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,26)(H2,21,22,25,27)
InChIKeyHILSZUWTKGMJQL-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.35
Rot. Bonds4

About 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170981704) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID170981704
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cc4c(=O)[nH]c(=O)[nH]c4s3)CC2)cn1
InChIInChI=1S/C18H20N6O3S/c1-19-16(26)14-3-2-11(9-20-14)24-6-4-23(5-7-24)10-12-8-13-15(25)21-18(27)22-17(13)28-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,26)(H2,21,22,25,27)
InChIKeyHILSZUWTKGMJQL-UHFFFAOYSA-N
XLogP0.35
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 170981704) is 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cc4c(=O)[nH]c(=O)[nH]c4s3)CC2)cn1.
What is the InChIKey of 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is HILSZUWTKGMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-19-16(26)14-3-2-11(9-20-14)24-6-4-23(5-7-24)10-12-8-13-15(25)21-18(27)22-17(13)28-12/h2-3,8-9H,4-7,10H2,1H3,(H,19,26)(H2,21,22,25,27).
What are the key properties of 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).