1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C19H21N4O3+ — CID 7710458

IUPAC1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](Cc2ccco2)CN3)cc1C
InChIInChI=1S/C19H20N4O3/c1-12-5-6-14(8-13(12)2)23-17-16(18(24)21-19(23)25)10-22(11-20-17)9-15-4-3-7-26-15/h3-8,20H,9-11H2,1-2H3,(H,21,24,25)/p+1
InChIKeyFLRCAFBHYJYHTE-UHFFFAOYSA-O
MW353.40 g/mol
LogP0.70
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7710458) has the molecular formula C19H21N4O3+ and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7710458
Molecular FormulaC19H21N4O3+
Molecular Weight353.40 g/mol
Exact Mass353.16
IUPAC Name1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](Cc2ccco2)CN3)cc1C
InChIInChI=1S/C19H20N4O3/c1-12-5-6-14(8-13(12)2)23-17-16(18(24)21-19(23)25)10-22(11-20-17)9-15-4-3-7-26-15/h3-8,20H,9-11H2,1-2H3,(H,21,24,25)/p+1
InChIKeyFLRCAFBHYJYHTE-UHFFFAOYSA-O
XLogP0.70
TPSA84.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680471
1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
CID 5098403
5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
CID 6936951
6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711016
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
N-[(5R)-1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-methoxybenzamide
CID 2007159
1-[1-(furan-2-yl)propan-2-yl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112599751
N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
CID 135462687
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 938580
1-(3,4-dimethylphenyl)-6-hydroxy-5-(oxolan-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 3755710
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]pyrimidine-2,4-dione
CID 135469742

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7710458) is 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](Cc2ccco2)CN3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is FLRCAFBHYJYHTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3/c1-12-5-6-14(8-13(12)2)23-17-16(18(24)21-19(23)25)10-22(11-20-17)9-15-4-3-7-26-15/h3-8,20H,9-11H2,1-2H3,(H,21,24,25)/p+1.
What are the key properties of 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 353.40 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7710458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).