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

C13H18N4O3+2 — CID 78577572

IUPAC6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
SMILESC[n+]1c(O)c2c([n+](C)c1O)NCN(Cc1ccco1)C2
InChIInChI=1S/C13H16N4O3/c1-15-11-10(12(18)16(2)13(15)19)7-17(8-14-11)6-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,14,18)/p+2
InChIKeyNVYAAIUNEHUSLV-UHFFFAOYSA-P
MW278.31 g/mol
LogP-0.28
Rot. Bonds2

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

6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol (PubChem CID 78577572) has the molecular formula C13H18N4O3+2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol.

Molecular Properties

Compound Name6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
PubChem CID78577572
Molecular FormulaC13H18N4O3+2
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol
SMILESC[n+]1c(O)c2c([n+](C)c1O)NCN(Cc1ccco1)C2
InChIInChI=1S/C13H16N4O3/c1-15-11-10(12(18)16(2)13(15)19)7-17(8-14-11)6-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,14,18)/p+2
InChIKeyNVYAAIUNEHUSLV-UHFFFAOYSA-P
XLogP-0.28
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 754478
1-(furan-2-ylmethyl)piperidine;methanamine
CID 162741090
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
1-(furan-2-ylmethyl)-4-methylpiperazine;methanamine
CID 162740974
1-(furan-2-ylmethyl)-N-methylpiperidin-4-amine;hydrochloride
CID 86253291
4-(dimethylamino)-1-(furan-2-ylmethyl)piperidine-4-carboxylic acid
CID 117011999
5-(furan-2-ylmethyl)-N-methyl-N-(pyridin-2-ylmethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
CID 97408304
3-[[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 166193246
1-(furan-2-ylmethyl)-N,N-dimethylpiperidin-4-amine
CID 91664788
1-(furan-2-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
CID 772071

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The IUPAC name of 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol (CID 78577572) is 6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The canonical SMILES for 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol is C[n+]1c(O)c2c([n+](C)c1O)NCN(Cc1ccco1)C2.
What is the InChIKey of 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
The InChIKey is NVYAAIUNEHUSLV-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H16N4O3/c1-15-11-10(12(18)16(2)13(15)19)7-17(8-14-11)6-9-4-3-5-20-9/h3-5H,6-8H2,1-2H3,(H,14,18)/p+2.
What are the key properties of 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol?
6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol has a molecular weight of 278.31 g/mol, XLogP of -0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethyl)-1,3-dimethyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-1,3-diium-2,4-diol is sourced from PubChem (CID 78577572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).