4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione

C16H16N4O3S — CID 176740819

IUPAC4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCCCOc1ccc(-c2[nH]c(=S)nc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-3-8-23-10-6-4-9(5-7-10)12-11-13(19-16(24)17-12)18-15(22)20-14(11)21/h4-7H,2-3,8H2,1H3,(H3,17,18,19,20,21,22,24)
InChIKeyAUYRCJHFIMNFSG-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.51
Rot. Bonds5

About 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione

4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 176740819) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID176740819
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCCCOc1ccc(-c2[nH]c(=S)nc3[nH]c(=O)[nH]c(=O)c23)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-3-8-23-10-6-4-9(5-7-10)12-11-13(19-16(24)17-12)18-15(22)20-14(11)21/h4-7H,2-3,8H2,1H3,(H3,17,18,19,20,21,22,24)
InChIKeyAUYRCJHFIMNFSG-UHFFFAOYSA-N
XLogP2.51
TPSA103.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(4-butoxyphenyl)-1H-1,3,5-triazine-2,4-dione
CID 175078221
5-(4-butoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 2214914
6-(4-propoxyphenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 82554292
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
8-pentoxy-3,7-dihydropurine-2,6-dione
CID 175770858
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
4-(4-dodecoxyphenyl)-2H-triazole
CID 102307432
2,3-difluoro-5-(4-octoxyphenyl)pyrazine
CID 139612881
2-(4-octoxyphenyl)-4,5-diphenyl-1H-imidazole
CID 4148530
2-(4-butoxyphenyl)-4-methoxy-5-methyl-1,3-oxazin-6-one
CID 4116298

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione (CID 176740819) is 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione is CCCCOc1ccc(-c2[nH]c(=S)nc3[nH]c(=O)[nH]c(=O)c23)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is AUYRCJHFIMNFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-3-8-23-10-6-4-9(5-7-10)12-11-13(19-16(24)17-12)18-15(22)20-14(11)21/h4-7H,2-3,8H2,1H3,(H3,17,18,19,20,21,22,24).
What are the key properties of 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione?
4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 344.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)-2-sulfanylidene-3,8-dihydropyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 176740819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).