2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide

C10H13N3O3 — CID 71019019

IUPAC2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide
SMILESNC(=O)C1CCCCc2c1[nH]c(=O)[nH]c2=O
InChIInChI=1S/C10H13N3O3/c11-8(14)5-3-1-2-4-6-7(5)12-10(16)13-9(6)15/h5H,1-4H2,(H2,11,14)(H2,12,13,15,16)
InChIKeyZFSNIJZBADGQRI-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.64
Rot. Bonds1

About 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide

2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide (PubChem CID 71019019) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide
PubChem CID71019019
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide
SMILESNC(=O)C1CCCCc2c1[nH]c(=O)[nH]c2=O
InChIInChI=1S/C10H13N3O3/c11-8(14)5-3-1-2-4-6-7(5)12-10(16)13-9(6)15/h5H,1-4H2,(H2,11,14)(H2,12,13,15,16)
InChIKeyZFSNIJZBADGQRI-UHFFFAOYSA-N
XLogP-0.64
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide?
The IUPAC name of 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide (CID 71019019) is 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide.
What is the SMILES notation for 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide?
The canonical SMILES for 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide is NC(=O)C1CCCCc2c1[nH]c(=O)[nH]c2=O.
What is the InChIKey of 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide?
The InChIKey is ZFSNIJZBADGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-8(14)5-3-1-2-4-6-7(5)12-10(16)13-9(6)15/h5H,1-4H2,(H2,11,14)(H2,12,13,15,16).
What are the key properties of 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide?
2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide has a molecular weight of 223.23 g/mol, XLogP of -0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide is sourced from PubChem (CID 71019019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).