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

C22H24N4O5 — CID 74925779

IUPAC1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOc1cc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)ccc1OC
InChIInChI=1S/C22H24N4O5/c1-3-31-16-11-14(9-10-15(16)30-2)18-17-19(24-21(28)23-18)26(22(29)25-20(17)27)12-13-7-5-4-6-8-13/h4-11,17-19H,3,12H2,1-2H3,(H2,23,24,28)(H,25,27,29)
InChIKeyJQJJHQJCTRDJST-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.14
Rot. Bonds6

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

1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925779) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925779
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCOc1cc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)ccc1OC
InChIInChI=1S/C22H24N4O5/c1-3-31-16-11-14(9-10-15(16)30-2)18-17-19(24-21(28)23-18)26(22(29)25-20(17)27)12-13-7-5-4-6-8-13/h4-11,17-19H,3,12H2,1-2H3,(H2,23,24,28)(H,25,27,29)
InChIKeyJQJJHQJCTRDJST-UHFFFAOYSA-N
XLogP2.14
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-ethoxy-3-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925852
1-benzyl-5-(3,4-dichlorophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925790
1-benzyl-5-pyridin-3-yl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925815
1-benzyl-5-(1H-indol-3-yl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925884
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
methyl 1-benzyl-2,4,7-trioxo-5,6,8,8a-tetrahydro-4aH-pyrido[2,3-d]pyrimidine-5-carboxylate
CID 73376092
5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925703
1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925892
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
3-benzyl-5-(3-methoxy-4-prop-2-enoxyphenyl)-2-sulfanylidene-4,5,6,7a-tetrahydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 78406802
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925779) is 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCOc1cc(C2NC(=O)NC3C2C(=O)NC(=O)N3Cc2ccccc2)ccc1OC.
What is the InChIKey of 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is JQJJHQJCTRDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-31-16-11-14(9-10-15(16)30-2)18-17-19(24-21(28)23-18)26(22(29)25-20(17)27)12-13-7-5-4-6-8-13/h4-11,17-19H,3,12H2,1-2H3,(H2,23,24,28)(H,25,27,29).
What are the key properties of 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 424.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-ethoxy-4-methoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).