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

C19H24ClN4O2+ — CID 7711052

IUPAC1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C[NH+](C1CCCCC1)CN2
InChIInChI=1S/C19H23ClN4O2/c20-16-9-5-4-6-13(16)10-24-17-15(18(25)22-19(24)26)11-23(12-21-17)14-7-2-1-3-8-14/h4-6,9,14,21H,1-3,7-8,10-12H2,(H,22,25,26)/p+1
InChIKeyBUICPCPPHNIRFJ-UHFFFAOYSA-O
MW375.88 g/mol
LogP1.34
Rot. Bonds3

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

1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7711052) has the molecular formula C19H24ClN4O2+ and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7711052
Molecular FormulaC19H24ClN4O2+
Molecular Weight375.88 g/mol
Exact Mass375.16
IUPAC Name1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C[NH+](C1CCCCC1)CN2
InChIInChI=1S/C19H23ClN4O2/c20-16-9-5-4-6-13(16)10-24-17-15(18(25)22-19(24)26)11-23(12-21-17)14-7-2-1-3-8-14/h4-6,9,14,21H,1-3,7-8,10-12H2,(H,22,25,26)/p+1
InChIKeyBUICPCPPHNIRFJ-UHFFFAOYSA-O
XLogP1.34
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-6-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7711053
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
8-[[(1R,2S)-2-aminocyclohexyl]amino]-3-benzyl-7-[(2-chlorophenyl)methyl]purine-2,6-dione
CID 70033016
1-[(2-chlorophenyl)methyl]-4-cycloheptylpiperazine-1,4-diium
CID 2055176
4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
CID 11786884
6-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7304856
3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027330
1-[(2-chlorophenyl)methyl]-8-methyl-2-oxoquinoline-6-carboxylic acid
CID 82213063
1-[(2-chlorophenyl)methyl]-6-(2-hydroxyphenyl)-2,4,8-trioxo-5,9-dihydropyrimido[4,5-b][1,4]diazepine-7-carbonitrile
CID 177454433
3-[(2-chlorophenyl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117209046
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7711052) is 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C[NH+](C1CCCCC1)CN2.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is BUICPCPPHNIRFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN4O2/c20-16-9-5-4-6-13(16)10-24-17-15(18(25)22-19(24)26)11-23(12-21-17)14-7-2-1-3-8-14/h4-6,9,14,21H,1-3,7-8,10-12H2,(H,22,25,26)/p+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 375.88 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7711052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).