1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

C19H26N4O5 — CID 74925852

IUPAC1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3ccc(OCC)c(OC)c3)NC(=O)NC21
InChIInChI=1S/C19H26N4O5/c1-4-6-9-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-7-8-12(28-5-2)13(10-11)27-3/h7-8,10,14-16H,4-6,9H2,1-3H3,(H2,20,21,25)(H,22,24,26)
InChIKeyCOFFVYSKNMDJDP-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.74
Rot. Bonds7

About 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione

1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925852) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925852
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCCCN1C(=O)NC(=O)C2C(c3ccc(OCC)c(OC)c3)NC(=O)NC21
InChIInChI=1S/C19H26N4O5/c1-4-6-9-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-7-8-12(28-5-2)13(10-11)27-3/h7-8,10,14-16H,4-6,9H2,1-3H3,(H2,20,21,25)(H,22,24,26)
InChIKeyCOFFVYSKNMDJDP-UHFFFAOYSA-N
XLogP1.74
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-butyl-5-(3-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925839
1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777
5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925713
3-butyl-2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazinan-4-one
CID 3727519
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
propyl 6-(4-ethoxy-3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921257
5-amino-6-(4-ethoxy-3-methoxyphenyl)-1-ethylpiperidin-2-one
CID 82193334
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666
[(E)-but-2-enyl] (4S,5R)-4-(4-ethoxy-3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252726
7-chloro-2-(4-ethoxy-3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 60525683

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925852) is 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCCCN1C(=O)NC(=O)C2C(c3ccc(OCC)c(OC)c3)NC(=O)NC21.
What is the InChIKey of 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is COFFVYSKNMDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-4-6-9-23-16-14(17(24)22-19(23)26)15(20-18(25)21-16)11-7-8-12(28-5-2)13(10-11)27-3/h7-8,10,14-16H,4-6,9H2,1-3H3,(H2,20,21,25)(H,22,24,26).
What are the key properties of 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 390.44 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).