5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C18H25FN4O2S — CID 73450505

IUPAC5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCC(C)SC1NC(c2ccc(F)cc2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H25FN4O2S/c1-5-10(2)26-16-13-15(22(3)18(25)23(4)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-10,13-16,20-21H,5H2,1-4H3
InChIKeyWPWWHQMAQKGHNC-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.34
Rot. Bonds4

About 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73450505) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73450505
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCC(C)SC1NC(c2ccc(F)cc2)NC2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H25FN4O2S/c1-5-10(2)26-16-13-15(22(3)18(25)23(4)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-10,13-16,20-21H,5H2,1-4H3
InChIKeyWPWWHQMAQKGHNC-UHFFFAOYSA-N
XLogP2.34
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-6-(2-phenylethyl)hexahydropyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione
CID 654787
Cambridge id 6943365
CID 2927341
N-benzyl-2-[(1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 78482434
4-(3-fluorobenzyl)-N-isobutyl-1,3-dioxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 91920562
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
1-(4-Fluorobenzyl)-3-methyl-6-(piperazin-1-yl)dihydropyrimidine-2,4(1h,3h)-dione
CID 166637444
5-(Dibutylsulfonio)-1-[2-(4-fluorophenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate
CID 2919800
5-(Dibutylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3749054
6-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-1,3-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidine-2,4-dione
CID 20866980
N-tert-butyl-4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 45976823
N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46072059
N-tert-butyl-4-[[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 46137477

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73450505) is 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CCC(C)SC1NC(c2ccc(F)cc2)NC2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is WPWWHQMAQKGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-5-10(2)26-16-13-15(22(3)18(25)23(4)17(13)24)20-14(21-16)11-6-8-12(19)9-7-11/h6-10,13-16,20-21H,5H2,1-4H3.
What are the key properties of 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 380.49 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-7-(4-fluorophenyl)-1,3-dimethyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73450505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).