6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C16H20ClN4O2+ — CID 7692733

IUPAC6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCC[C@@H](C)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/p+1/t10-/m1/s1
InChIKeyQXWLVOVJKWOIRU-SNVBAGLBSA-O
MW335.82 g/mol
LogP0.75
Rot. Bonds3

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

6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7692733) has the molecular formula C16H20ClN4O2+ and a molecular weight of 335.82 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7692733
Molecular FormulaC16H20ClN4O2+
Molecular Weight335.82 g/mol
Exact Mass335.13
IUPAC Name6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCC[C@@H](C)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H19ClN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/p+1/t10-/m1/s1
InChIKeyQXWLVOVJKWOIRU-SNVBAGLBSA-O
XLogP0.75
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione with MolForge

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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-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647863
1-(3-chlorophenyl)-6-[(1R)-1-phenylethyl]-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7646798
1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680471
6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647807
6-[(2R)-butan-2-yl]-1-(4-fluorophenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7678349
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-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7680082
1-(4-chlorophenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598250
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
3-(4-chlorophenyl)-9-propylpurine-2,6-dione
CID 69303852
1-(4-chlorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 12760281

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7692733) is 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is CC[C@@H](C)[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is QXWLVOVJKWOIRU-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H19ClN4O2/c1-3-10(2)20-8-13-14(18-9-20)21(16(23)19-15(13)22)12-6-4-11(17)5-7-12/h4-7,10,18H,3,8-9H2,1-2H3,(H,19,22,23)/p+1/t10-/m1/s1.
What are the key properties of 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 335.82 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7692733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).