1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one

C22H29N5O2S — CID 135429732

IUPAC1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one
SMILESC/C(=N\N1CCCCC1c1cccnc1)c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C22H29N5O2S/c1-15(25-26-13-6-5-11-18(26)16-8-7-12-23-14-16)19-20(28)24-22(30)27(21(19)29)17-9-3-2-4-10-17/h7-8,12,14,17-18,29H,2-6,9-11,13H2,1H3,(H,24,28,30)/b25-15+
InChIKeyXPOUAJAPMJJNSV-MFKUBSTISA-N
MW427.57 g/mol
LogP4.46
Rot. Bonds4

About 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one

1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 135429732) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID135429732
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one
SMILESC/C(=N\N1CCCCC1c1cccnc1)c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O
InChIInChI=1S/C22H29N5O2S/c1-15(25-26-13-6-5-11-18(26)16-8-7-12-23-14-16)19-20(28)24-22(30)27(21(19)29)17-9-3-2-4-10-17/h7-8,12,14,17-18,29H,2-6,9-11,13H2,1H3,(H,24,28,30)/b25-15+
InChIKeyXPOUAJAPMJJNSV-MFKUBSTISA-N
XLogP4.46
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 1423350
(5E)-6-hydroxy-3-(2-methylphenyl)-5-{1-[(pyridin-3-ylmethyl)amino]propylidene}pyrimidine-2,4(3H,5H)-dione
CID 3259979
5-[1-[(Pyridin-3-ylmethyl)-amino]-prop-(E)-ylidene]-1-p-tolyl-pyrimidine-2,4,6-trione
CID 3729781
(5E)-1-(butan-2-yl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3794307
6-Hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidene-5-pyrimidinyl)-(2-pyridinyl)methyl]-1-methyl-2-sulfanylidene-4-pyrimidinone
CID 2928921
N'-{(E)-[1-(4-fluorobenzyl)-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene]methyl}pyridine-4-carbohydrazide
CID 135469789
1-Phenyl-5-[1-[(pyridin-3-ylmethyl)-amino]-eth-(E)-ylidene]-pyrimidine-2,4,6-trione
CID 938045
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260
6-hydroxy-1-(4-methylphenyl)-5-[C-methyl-N-(pyridin-3-ylmethyl)carbonimidoyl]pyrimidine-2,4-dione
CID 1401150
N-(2-(pyridin-3-yl)piperidine-1-carbonothioyl)benzamide
CID 3335927
(5E)-3-[2-(cyclohex-1-en-1-yl)ethyl]-6-hydroxy-5-{[(pyridin-3-ylmethyl)amino]methylidene}pyrimidine-2,4(3H,5H)-dione
CID 3437183

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one (CID 135429732) is 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one is C/C(=N\N1CCCCC1c1cccnc1)c1c(O)n(C2CCCCC2)c(=S)[nH]c1=O.
What is the InChIKey of 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is XPOUAJAPMJJNSV-MFKUBSTISA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15(25-26-13-6-5-11-18(26)16-8-7-12-23-14-16)19-20(28)24-22(30)27(21(19)29)17-9-3-2-4-10-17/h7-8,12,14,17-18,29H,2-6,9-11,13H2,1H3,(H,24,28,30)/b25-15+.
What are the key properties of 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one?
1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-hydroxy-5-[(E)-C-methyl-N-(2-pyridin-3-ylpiperidin-1-yl)carbonimidoyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135429732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).