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

C22H30FN5O3S — CID 73450518

IUPACN-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NC3CCCCC3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C22H30FN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-8-10-14(23)11-9-13)32-12-16(29)24-15-6-4-3-5-7-15/h8-11,15,17-20,25-26H,3-7,12H2,1-2H3,(H,24,29)
InChIKeyOTEROODZCQDARL-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.99
Rot. Bonds5

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

N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 73450518) has the molecular formula C22H30FN5O3S and a molecular weight of 463.58 g/mol. Its IUPAC name is N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID73450518
Molecular FormulaC22H30FN5O3S
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC NameN-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCN1C(=O)C2C(SCC(=O)NC3CCCCC3)NC(c3ccc(F)cc3)NC2N(C)C1=O
InChIInChI=1S/C22H30FN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-8-10-14(23)11-9-13)32-12-16(29)24-15-6-4-3-5-7-15/h8-11,15,17-20,25-26H,3-7,12H2,1-2H3,(H,24,29)
InChIKeyOTEROODZCQDARL-UHFFFAOYSA-N
XLogP1.99
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]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
US10562891, Example 147
CID 154826830
(7R,9aR)-N-benzyl-7-[(benzylthio)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 56860407
US10562891, Example 141
CID 154826824
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-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46072059
(7R,9aR)-7-(benzylsulfanylmethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462065
(6S,9aS)-8-(2-benzylsulfanylethyl)-6-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887784
(6S,9aS)-8-(2-benzylsulfanylethyl)-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 58887909
(6S,9aS)-8-(2-benzylsulfanylethyl)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888005

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 73450518) is N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CN1C(=O)C2C(SCC(=O)NC3CCCCC3)NC(c3ccc(F)cc3)NC2N(C)C1=O.
What is the InChIKey of N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is OTEROODZCQDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3S/c1-27-19-17(21(30)28(2)22(27)31)20(26-18(25-19)13-8-10-14(23)11-9-13)32-12-16(29)24-15-6-4-3-5-7-15/h8-11,15,17-20,25-26H,3-7,12H2,1-2H3,(H,24,29).
What are the key properties of N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 73450518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).