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

C20H27N4O2+ — CID 7711016

IUPAC6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCc1cccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](C2CCCCC2)CN3)c1C
InChIInChI=1S/C20H26N4O2/c1-13-7-6-10-17(14(13)2)24-18-16(19(25)22-20(24)26)11-23(12-21-18)15-8-4-3-5-9-15/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/p+1
InChIKeyMWKVXABLXIAZID-UHFFFAOYSA-O
MW355.46 g/mol
LogP1.24
Rot. Bonds2

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

6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7711016) has the molecular formula C20H27N4O2+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7711016
Molecular FormulaC20H27N4O2+
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCc1cccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](C2CCCCC2)CN3)c1C
InChIInChI=1S/C20H26N4O2/c1-13-7-6-10-17(14(13)2)24-18-16(19(25)22-20(24)26)11-23(12-21-18)15-8-4-3-5-9-15/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/p+1
InChIKeyMWKVXABLXIAZID-UHFFFAOYSA-O
XLogP1.24
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680082
1-(4-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647863
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7659940
1-(3-chloro-2-methylphenyl)-6-cyclopentyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764324
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711052
1-(2,3-dimethylphenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598553
1-(2,3-dimethylphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598557
6-[(2R)-butan-2-yl]-1-(2-methylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7660222
1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764326
1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7646798
1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 17087961
3-(2,3-dimethylphenyl)-1H-quinazoline-2,4-dione
CID 12845269

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7711016) is 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is Cc1cccc(-n2c3c(c(=O)[nH]c2=O)C[NH+](C2CCCCC2)CN3)c1C.
What is the InChIKey of 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is MWKVXABLXIAZID-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O2/c1-13-7-6-10-17(14(13)2)24-18-16(19(25)22-20(24)26)11-23(12-21-18)15-8-4-3-5-9-15/h6-7,10,15,21H,3-5,8-9,11-12H2,1-2H3,(H,22,25,26)/p+1.
What are the key properties of 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 355.46 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7711016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).