1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C16H20N4O3 — CID 74925915

IUPAC1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCN1C(=O)C2C(c3ccccc3)NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C16H20N4O3/c1-3-19-13-11(14(21)20(4-2)16(19)23)12(17-15(22)18-13)10-8-6-5-7-9-10/h5-9,11-13H,3-4H2,1-2H3,(H2,17,18,22)
InChIKeyCSOLLLZJRMFCAB-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.29
Rot. Bonds3

About 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925915) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925915
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCN1C(=O)C2C(c3ccccc3)NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C16H20N4O3/c1-3-19-13-11(14(21)20(4-2)16(19)23)12(17-15(22)18-13)10-8-6-5-7-9-10/h5-9,11-13H,3-4H2,1-2H3,(H2,17,18,22)
InChIKeyCSOLLLZJRMFCAB-UHFFFAOYSA-N
XLogP1.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925892
3-ethyl-5-phenylimidazolidine-2,4-dione
CID 3292
3-ethyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 140541909
(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 11893047
4,11-diethyl-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 2945966
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925767
1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925815
(3S,4S)-3-ethyl-4-phenylazetidin-2-one
CID 7056749
1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925839
6-cyclopropyl-1-ethyl-3-phenylpiperazine-2,5-dione
CID 64885933
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925779

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925915) is 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCN1C(=O)C2C(c3ccccc3)NC(=O)NC2N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is CSOLLLZJRMFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-19-13-11(14(21)20(4-2)16(19)23)12(17-15(22)18-13)10-8-6-5-7-9-10/h5-9,11-13H,3-4H2,1-2H3,(H2,17,18,22).
What are the key properties of 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 316.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).