7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C20H26FN5O3S — CID 73328973

IUPAC7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCC(=O)N3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C20H26FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8,15-18,22-23H,5-6,9-11H2,1-2H3
InChIKeyYUOMOULLQWOEHW-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.16
Rot. Bonds4

About 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73328973) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73328973
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCN1C(=O)C2C(SCC(=O)N3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C20H26FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8,15-18,22-23H,5-6,9-11H2,1-2H3
InChIKeyYUOMOULLQWOEHW-UHFFFAOYSA-N
XLogP1.16
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
5-(Dibutylsulfonio)-1-(4-fluorobenzyl)-2,4,6-trioxohexahydropyrimidin-5-ide
CID 3749054
N-tert-butyl-4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 45976823
N-tert-butyl-4-[[2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 46137477
N-ethyl-4-[2-[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]ethyl]piperazine-1-carboxamide
CID 46137479
N-ethyl-4-[2-[5-ethyl-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]piperazine-1-carboxamide
CID 78604135
1-[2-[2-(4-Fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1-methyl-3-propylurea
CID 78604167
3-benzyl-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69862778
3-[(3,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,7-trioxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69895684
(6S,9aS)-8-[2-(2,3-dihydrothiophen-5-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70973910

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73328973) is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CN1C(=O)C2C(SCC(=O)N3CCCC3)NC(c3ccccc3F)NC2N(C)C1=O.
What is the InChIKey of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YUOMOULLQWOEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8,15-18,22-23H,5-6,9-11H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 435.53 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73328973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).