5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

C14H11Cl2N4O3+ — CID 74925743

IUPAC5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3c(Cl)cccc3Cl)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C14H10Cl2N4O3/c1-19-11-9(12(21)20(2)14(19)23)10(17-13(22)18-11)8-6(15)4-3-5-7(8)16/h3-5H,1-2H3,(H,17,18,22)/p+1
InChIKeyCIDHQFAGUWSZCP-UHFFFAOYSA-O
MW354.17 g/mol
LogP0.71
Rot. Bonds1

About 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione

5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925743) has the molecular formula C14H11Cl2N4O3+ and a molecular weight of 354.17 g/mol. Its IUPAC name is 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925743
Molecular FormulaC14H11Cl2N4O3+
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCn1c(=O)c2c(-c3c(Cl)cccc3Cl)[nH]c(=O)[nH+]c2n(C)c1=O
InChIInChI=1S/C14H10Cl2N4O3/c1-19-11-9(12(21)20(2)14(19)23)10(17-13(22)18-11)8-6(15)4-3-5-7(8)16/h3-5H,1-2H3,(H,17,18,22)/p+1
InChIKeyCIDHQFAGUWSZCP-UHFFFAOYSA-O
XLogP0.71
TPSA91.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione with MolForge

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Related Compounds

5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925732
1,3-dimethyl-5-pyridin-2-yl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925763
1,3-dimethyl-5-(3-phenylmethoxyphenyl)-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925727
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925758
1,3,8,8-tetramethyl-5-(3-methylphenyl)-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
CID 73485077
7-amino-5-chloro-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10538050
5-bromo-6-chloro-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 114764119
8-[(2-chlorophenyl)methylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 1493329
5-(1,3-benzodioxol-5-yl)-1,3,8,8-tetramethyl-7,9-dihydropyrimido[4,5-b]quinolin-10-ium-2,4,6-trione
CID 73485057
5-(3-chloro-2-methylanilino)-1,3,6-trimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845183
(13S)-13-(2-chlorophenyl)-3,5-dimethyl-8-phenyl-12-oxa-3,5,9-triazatricyclo[7.4.0.02,7]trideca-1,7-diene-4,6-dione
CID 41067326
5,7-dichloro-1,3,8-trimethylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 2785884

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925743) is 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is Cn1c(=O)c2c(-c3c(Cl)cccc3Cl)[nH]c(=O)[nH+]c2n(C)c1=O.
What is the InChIKey of 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is CIDHQFAGUWSZCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H10Cl2N4O3/c1-19-11-9(12(21)20(2)14(19)23)10(17-13(22)18-11)8-6(15)4-3-5-7(8)16/h3-5H,1-2H3,(H,17,18,22)/p+1.
What are the key properties of 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 354.17 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).