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

C23H26N4O4 — CID 74925892

IUPAC1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCN1C(=O)C2C(c3ccc(OCc4ccccc4)cc3)NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C23H26N4O4/c1-3-26-20-18(21(28)27(4-2)23(26)30)19(24-22(29)25-20)16-10-12-17(13-11-16)31-14-15-8-6-5-7-9-15/h5-13,18-20H,3-4,14H2,1-2H3,(H2,24,25,29)
InChIKeyNZJJINZRAIWITP-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.87
Rot. Bonds6

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

1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925892) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925892
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCN1C(=O)C2C(c3ccc(OCc4ccccc4)cc3)NC(=O)NC2N(CC)C1=O
InChIInChI=1S/C23H26N4O4/c1-3-26-20-18(21(28)27(4-2)23(26)30)19(24-22(29)25-20)16-10-12-17(13-11-16)31-14-15-8-6-5-7-9-15/h5-13,18-20H,3-4,14H2,1-2H3,(H2,24,25,29)
InChIKeyNZJJINZRAIWITP-UHFFFAOYSA-N
XLogP2.87
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-3-(4-phenylmethoxyphenyl)piperazin-2-one
CID 23225789
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
1-benzyl-5-(3-ethoxy-4-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
(2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine
CID 169114961
(4R,5S)-5-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 24993379
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
1-phenyl-3-(4-phenylmethoxyphenyl)pyrrolidine-2,4-dione
CID 57032337
3-[(4-methoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 11842574
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
(6R)-4-ethyl-6-(4-phenylmethoxyphenyl)morpholin-3-one
CID 67354065

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925892) is 1,3-diethyl-5-(4-phenylmethoxyphenyl)-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-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCN1C(=O)C2C(c3ccc(OCc4ccccc4)cc3)NC(=O)NC2N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is NZJJINZRAIWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-26-20-18(21(28)27(4-2)23(26)30)19(24-22(29)25-20)16-10-12-17(13-11-16)31-14-15-8-6-5-7-9-15/h5-13,18-20H,3-4,14H2,1-2H3,(H2,24,25,29).
What are the key properties of 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 422.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).