2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

C20H26FN5O3S — CID 73450477

IUPAC2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(C3CC3)NC2N(C)C1=O
InChIInChI=1S/C20H26FN5O3S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)12-5-6-12)30-10-14(27)22-9-11-3-7-13(21)8-4-11/h3-4,7-8,12,15-18,23-24H,5-6,9-10H2,1-2H3,(H,22,27)
InChIKeyORAXTDKYSMFEAC-UHFFFAOYSA-N
MW435.53 g/mol
LogP0.90
Rot. Bonds6

About 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 73450477) has the molecular formula C20H26FN5O3S and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID73450477
Molecular FormulaC20H26FN5O3S
Molecular Weight435.53 g/mol
Exact Mass435.17
IUPAC Name2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(C3CC3)NC2N(C)C1=O
InChIInChI=1S/C20H26FN5O3S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)12-5-6-12)30-10-14(27)22-9-11-3-7-13(21)8-4-11/h3-4,7-8,12,15-18,23-24H,5-6,9-10H2,1-2H3,(H,22,27)
InChIKeyORAXTDKYSMFEAC-UHFFFAOYSA-N
XLogP0.90
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide 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
(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-(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-ethyl-4-[2-[5-ethyl-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]piperazine-1-carboxamide
CID 78604135
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
3-benzyl-N-[(4-fluorophenyl)methyl]-1-methyl-2,4,5,7-tetraoxo-8H-pyrimido[5,4-b][1,4]thiazine-6-carboxamide
CID 69995046
N-ethyl-4-[[(2S)-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 8082492
N-ethyl-4-[[(2R)-2-(2-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxamide
CID 8082493

Frequently Asked Questions

What is the IUPAC name of 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 73450477) is 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CN1C(=O)C2C(SCC(=O)NCc3ccc(F)cc3)NC(C3CC3)NC2N(C)C1=O.
What is the InChIKey of 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ORAXTDKYSMFEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3S/c1-25-17-15(19(28)26(2)20(25)29)18(24-16(23-17)12-5-6-12)30-10-14(27)22-9-11-3-7-13(21)8-4-11/h3-4,7-8,12,15-18,23-24H,5-6,9-10H2,1-2H3,(H,22,27).
What are the key properties of 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 435.53 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-cyclopropyl-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 73450477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).