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

C20H26N5O3+ — CID 74925916

IUPAC5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCN(CC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(CC)c(=O)n3CC)cc1
InChIInChI=1S/C20H25N5O3/c1-5-23(6-2)14-11-9-13(10-12-14)16-15-17(22-19(27)21-16)24(7-3)20(28)25(8-4)18(15)26/h9-12H,5-8H2,1-4H3,(H,21,22,27)/p+1
InChIKeyYAQANHHYAXUFOA-UHFFFAOYSA-O
MW384.46 g/mol
LogP1.22
Rot. Bonds6

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

5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (PubChem CID 74925916) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.

Molecular Properties

Compound Name5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
PubChem CID74925916
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
SMILESCCN(CC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(CC)c(=O)n3CC)cc1
InChIInChI=1S/C20H25N5O3/c1-5-23(6-2)14-11-9-13(10-12-14)16-15-17(22-19(27)21-16)24(7-3)20(28)25(8-4)18(15)26/h9-12H,5-8H2,1-4H3,(H,21,22,27)/p+1
InChIKeyYAQANHHYAXUFOA-UHFFFAOYSA-O
XLogP1.22
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
2-[4-(diethylamino)phenyl]-4-oxo-1H-quinoline-3-carbonitrile
CID 91741694
6-[4-(diethylamino)phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281794
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
5-(3-bromo-5-ethoxy-4-methoxyphenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925739
N,N-diethyl-4-fluoroaniline
CID 592416
4-[4-[[4-[4-(diethylamino)phenyl]phenyl]methyl]phenyl]-N,N-diethylaniline
CID 57112514
5-(2,6-dichlorophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925743
4-(2,3-dihydro-1H-pyrazol-5-yl)-N,N-diethylaniline
CID 150592391
5-(2-bromophenyl)-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925732
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 22345896

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The IUPAC name of 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione (CID 74925916) is 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione.
What is the SMILES notation for 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The canonical SMILES for 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is CCN(CC)c1ccc(-c2[nH]c(=O)[nH+]c3c2c(=O)n(CC)c(=O)n3CC)cc1.
What is the InChIKey of 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
The InChIKey is YAQANHHYAXUFOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O3/c1-5-23(6-2)14-11-9-13(10-12-14)16-15-17(22-19(27)21-16)24(7-3)20(28)25(8-4)18(15)26/h9-12H,5-8H2,1-4H3,(H,21,22,27)/p+1.
What are the key properties of 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione?
5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione has a molecular weight of 384.46 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethylamino)phenyl]-1,3-diethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione is sourced from PubChem (CID 74925916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).