N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide

C11H9N5O4 — CID 145126705

IUPACN-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C1\C=CC(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)=C\C1=N/[H]
InChIInChI=1S/C11H9N5O4/c12-5-2-1-4(3-6(5)13)14-8(17)7-9(18)15-11(20)16-10(7)19/h1-3,12-13H,(H,14,17)(H3,15,16,18,19,20)/b12-5+,13-6+
InChIKeyKJBUIXYKYVAQKP-BYDSPXIWSA-N
MW275.22 g/mol
LogP-1.01
Rot. Bonds2

About N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 145126705) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID145126705
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC NameN-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C1\C=CC(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)=C\C1=N/[H]
InChIInChI=1S/C11H9N5O4/c12-5-2-1-4(3-6(5)13)14-8(17)7-9(18)15-11(20)16-10(7)19/h1-3,12-13H,(H,14,17)(H3,15,16,18,19,20)/b12-5+,13-6+
InChIKeyKJBUIXYKYVAQKP-BYDSPXIWSA-N
XLogP-1.01
TPSA162.75 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.22
LogP ≤ 5-1.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 145126705) is N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide is [H]/N=C1\C=CC(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)=C\C1=N/[H].
What is the InChIKey of N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide?
The InChIKey is KJBUIXYKYVAQKP-BYDSPXIWSA-N. The full InChI is InChI=1S/C11H9N5O4/c12-5-2-1-4(3-6(5)13)14-8(17)7-9(18)15-11(20)16-10(7)19/h1-3,12-13H,(H,14,17)(H3,15,16,18,19,20)/b12-5+,13-6+.
What are the key properties of N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide?
N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 275.22 g/mol, XLogP of -1.01, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diiminocyclohexa-1,5-dien-1-yl)-6-hydroxy-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 145126705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).