N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C13H17N3O4S — CID 42590015

IUPACN-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCCCCO)sc2n(C)c1=O
InChIInChI=1S/C13H17N3O4S/c1-15-11(19)8-7-9(10(18)14-5-3-4-6-17)21-12(8)16(2)13(15)20/h7,17H,3-6H2,1-2H3,(H,14,18)
InChIKeySRGIXSTWAGMHGC-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.20
Rot. Bonds5

About N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42590015) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID42590015
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)c2cc(C(=O)NCCCCO)sc2n(C)c1=O
InChIInChI=1S/C13H17N3O4S/c1-15-11(19)8-7-9(10(18)14-5-3-4-6-17)21-12(8)16(2)13(15)20/h7,17H,3-6H2,1-2H3,(H,14,18)
InChIKeySRGIXSTWAGMHGC-UHFFFAOYSA-N
XLogP-0.20
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 42590015) is N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)c2cc(C(=O)NCCCCO)sc2n(C)c1=O.
What is the InChIKey of N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SRGIXSTWAGMHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-15-11(19)8-7-9(10(18)14-5-3-4-6-17)21-12(8)16(2)13(15)20/h7,17H,3-6H2,1-2H3,(H,14,18).
What are the key properties of N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 311.36 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42590015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).