2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide

C12H11N5O4S — CID 72720005

IUPAC2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H11N5O4S/c18-7-4-6(14-11(21)16-7)9(19)17-12-15-5-2-1-3-13-10(20)8(5)22-12/h4H,1-3H2,(H,13,20)(H,15,17,19)(H2,14,16,18,21)
InChIKeyOSVCXJMOEROGRF-UHFFFAOYSA-N
MW321.32 g/mol
LogP-0.55
Rot. Bonds2

About 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide

2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide (PubChem CID 72720005) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide
PubChem CID72720005
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide
SMILESO=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H11N5O4S/c18-7-4-6(14-11(21)16-7)9(19)17-12-15-5-2-1-3-13-10(20)8(5)22-12/h4H,1-3H2,(H,13,20)(H,15,17,19)(H2,14,16,18,21)
InChIKeyOSVCXJMOEROGRF-UHFFFAOYSA-N
XLogP-0.55
TPSA136.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide?
The IUPAC name of 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide (CID 72720005) is 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide is O=C(Nc1nc2c(s1)C(=O)NCCC2)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide?
The InChIKey is OSVCXJMOEROGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c18-7-4-6(14-11(21)16-7)9(19)17-12-15-5-2-1-3-13-10(20)8(5)22-12/h4H,1-3H2,(H,13,20)(H,15,17,19)(H2,14,16,18,21).
What are the key properties of 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide?
2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide has a molecular weight of 321.32 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 72720005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).