6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol

C12H22N4O2+2 — CID 78577570

IUPAC6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
SMILESCCCCN1CNc2c(c(O)[n+](C)c(O)[n+]2C)C1
InChIInChI=1S/C12H20N4O2/c1-4-5-6-16-7-9-10(13-8-16)14(2)12(18)15(3)11(9)17/h4-8H2,1-3H3,(H,13,17)/p+2
InChIKeyACKVMNNMNKRMGX-UHFFFAOYSA-P
MW254.33 g/mol
LogP-0.27
Rot. Bonds3

About 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol

6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol (PubChem CID 78577570) has the molecular formula C12H22N4O2+2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol.

Molecular Properties

Compound Name6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
PubChem CID78577570
Molecular FormulaC12H22N4O2+2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
SMILESCCCCN1CNc2c(c(O)[n+](C)c(O)[n+]2C)C1
InChIInChI=1S/C12H20N4O2/c1-4-5-6-16-7-9-10(13-8-16)14(2)12(18)15(3)11(9)17/h4-8H2,1-3H3,(H,13,17)/p+2
InChIKeyACKVMNNMNKRMGX-UHFFFAOYSA-P
XLogP-0.27
TPSA63.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The IUPAC name of 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol (CID 78577570) is 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol.
What is the SMILES notation for 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The canonical SMILES for 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol is CCCCN1CNc2c(c(O)[n+](C)c(O)[n+]2C)C1.
What is the InChIKey of 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The InChIKey is ACKVMNNMNKRMGX-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H20N4O2/c1-4-5-6-16-7-9-10(13-8-16)14(2)12(18)15(3)11(9)17/h4-8H2,1-3H3,(H,13,17)/p+2.
What are the key properties of 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol has a molecular weight of 254.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol is sourced from PubChem (CID 78577570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).