azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate

C8H13N3O3 — CID 159835751

IUPACazanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate
SMILESO=C[O-].O=c1[nH]cnc2c1CCC2.[NH4+]
InChIInChI=1S/C7H8N2O.CH2O2.H3N/c10-7-5-2-1-3-6(5)8-4-9-7;2-1-3;/h4H,1-3H2,(H,8,9,10);1H,(H,2,3);1H3
InChIKeyBTYDNSOINLQSML-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.00
Rot. Bonds

About azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate

azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate (PubChem CID 159835751) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate.

Molecular Properties

Compound Nameazanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate
PubChem CID159835751
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Nameazanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate
SMILESO=C[O-].O=c1[nH]cnc2c1CCC2.[NH4+]
InChIInChI=1S/C7H8N2O.CH2O2.H3N/c10-7-5-2-1-3-6(5)8-4-9-7;2-1-3;/h4H,1-3H2,(H,8,9,10);1H,(H,2,3);1H3
InChIKeyBTYDNSOINLQSML-UHFFFAOYSA-N
XLogP-1.00
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pyrimidinol, 5-butyl-6-methyl-
CID 135704114
6,7-dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one
CID 135431340
(R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 136021583
5-Methyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136406503
5,7-Dimethyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136117747
5-ethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 136348085
3,5,6,7,8,9,10,11-Octahydrocyclonona[d]pyrimidin-4-one
CID 136435064
3-(methoxymethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 130605363
6-Methyl-6,7-dihydro-3H-cyclopenta[D]pyrimidin-4(5H)-one
CID 135741906

Frequently Asked Questions

What is the IUPAC name of azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate?
The IUPAC name of azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate (CID 159835751) is azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate.
What is the SMILES notation for azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate?
The canonical SMILES for azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate is O=C[O-].O=c1[nH]cnc2c1CCC2.[NH4+].
What is the InChIKey of azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate?
The InChIKey is BTYDNSOINLQSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.CH2O2.H3N/c10-7-5-2-1-3-6(5)8-4-9-7;2-1-3;/h4H,1-3H2,(H,8,9,10);1H,(H,2,3);1H3.
What are the key properties of azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate?
azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate has a molecular weight of 199.21 g/mol, XLogP of -1.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one;formate is sourced from PubChem (CID 159835751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).