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

C18H22ClN4O2+ — CID 7680082

IUPAC1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](C1CCCCC1)CN2
InChIInChI=1S/C18H21ClN4O2/c19-12-5-4-8-14(9-12)23-16-15(17(24)21-18(23)25)10-22(11-20-16)13-6-2-1-3-7-13/h4-5,8-9,13,20H,1-3,6-7,10-11H2,(H,21,24,25)/p+1
InChIKeyAIAKFHMMWKBIPH-UHFFFAOYSA-O
MW361.85 g/mol
LogP1.28
Rot. Bonds2

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

1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7680082) has the molecular formula C18H22ClN4O2+ and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7680082
Molecular FormulaC18H22ClN4O2+
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](C1CCCCC1)CN2
InChIInChI=1S/C18H21ClN4O2/c19-12-5-4-8-14(9-12)23-16-15(17(24)21-18(23)25)10-22(11-20-16)13-6-2-1-3-7-13/h4-5,8-9,13,20H,1-3,6-7,10-11H2,(H,21,24,25)/p+1
InChIKeyAIAKFHMMWKBIPH-UHFFFAOYSA-O
XLogP1.28
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647863
6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711016
1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7677213
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-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711052
6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692733
1-(3-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598234
6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7304856
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
1-(3-chloro-2-methylphenyl)-6-cyclopentyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764324
8-(3-chlorophenyl)-8-azabicyclo[3.2.1]octane
CID 22337597

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7680082) is 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](C1CCCCC1)CN2.
What is the InChIKey of 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is AIAKFHMMWKBIPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN4O2/c19-12-5-4-8-14(9-12)23-16-15(17(24)21-18(23)25)10-22(11-20-16)13-6-2-1-3-7-13/h4-5,8-9,13,20H,1-3,6-7,10-11H2,(H,21,24,25)/p+1.
What are the key properties of 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 361.85 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).