5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C18H24N4O5 — CID 74925713

IUPAC5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOC(OCC)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C18H24N4O5/c1-4-26-16(27-5-2)11-8-6-10(7-9-11)13-12-14(20-17(24)19-13)22(3)18(25)21-15(12)23/h6-9,12-14,16H,4-5H2,1-3H3,(H2,19,20,24)(H,21,23,25)
InChIKeyFZDBUISZVLUYRR-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.24
Rot. Bonds6

About 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925713) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925713
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOC(OCC)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C18H24N4O5/c1-4-26-16(27-5-2)11-8-6-10(7-9-11)13-12-14(20-17(24)19-13)22(3)18(25)21-15(12)23/h6-9,12-14,16H,4-5H2,1-3H3,(H2,19,20,24)(H,21,23,25)
InChIKeyFZDBUISZVLUYRR-UHFFFAOYSA-N
XLogP1.24
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925703
1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925714
1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925852
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925779
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-(3-ethoxy-4-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777
1-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925839
3-[4-(diethoxymethyl)phenyl]-5-methyl-2-phenyl-2,3-dihydro-1H-quinolin-4-one
CID 174837855
[3-[4-(diethoxymethyl)phenyl]-4-oxo-2-phenyl-2,3-dihydro-1H-quinolin-5-yl] acetate
CID 174635147
1-butyl-5-(5-methylfuran-2-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925866
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
5-[4-(diethoxymethyl)phenyl]-1,3-dimethyl-6H-pyrimido[4,5-d]pyrimidin-8-ium-2,4,7-trione
CID 74925758

Frequently Asked Questions

What is the IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925713) is 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCOC(OCC)c1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is FZDBUISZVLUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-26-16(27-5-2)11-8-6-10(7-9-11)13-12-14(20-17(24)19-13)22(3)18(25)21-15(12)23/h6-9,12-14,16H,4-5H2,1-3H3,(H2,19,20,24)(H,21,23,25).
What are the key properties of 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 376.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).