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

C15H18N4O3 — CID 74925703

IUPAC5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCc1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C15H18N4O3/c1-3-8-4-6-9(7-5-8)11-10-12(17-14(21)16-11)19(2)15(22)18-13(10)20/h4-7,10-12H,3H2,1-2H3,(H2,16,17,21)(H,18,20,22)
InChIKeyYUGGMBXZJXGSAX-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.73
Rot. Bonds2

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

5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (PubChem CID 74925703) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
PubChem CID74925703
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
SMILESCCc1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1
InChIInChI=1S/C15H18N4O3/c1-3-8-4-6-9(7-5-8)11-10-12(17-14(21)16-11)19(2)15(22)18-13(10)20/h4-7,10-12H,3H2,1-2H3,(H2,16,17,21)(H,18,20,22)
InChIKeyYUGGMBXZJXGSAX-UHFFFAOYSA-N
XLogP0.73
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(diethoxymethyl)phenyl]-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925713
1-methyl-5-[4-(trifluoromethyl)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925714
1-benzyl-5-[4-(dimethylamino)phenyl]-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925767
5-(4-ethylphenyl)imidazolidine-2,4-dione
CID 60693099
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-hydroxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925777
cycloheptyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321045
1,3-diethyl-5-(4-phenylmethoxyphenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925892
3-(4-ethylphenyl)pyrrolidin-2-one
CID 82125500
1-methyl-5-(4-phenylphenyl)-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 73259374
1,3-diethyl-5-phenyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925915
1-benzyl-5-(2-bromophenyl)-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 74925780

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione (CID 74925703) is 5-(4-ethylphenyl)-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-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is CCc1ccc(C2NC(=O)NC3C2C(=O)NC(=O)N3C)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
The InChIKey is YUGGMBXZJXGSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-8-4-6-9(7-5-8)11-10-12(17-14(21)16-11)19(2)15(22)18-13(10)20/h4-7,10-12H,3H2,1-2H3,(H2,16,17,21)(H,18,20,22).
What are the key properties of 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione?
5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione has a molecular weight of 302.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-1-methyl-5,6,8,8a-tetrahydro-4aH-pyrimido[4,5-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 74925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).