5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one

C29H32N6O3S2 — CID 160589357

IUPAC5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(C)ncc(S)c2=O)cc1.O=c1c2sc3nccc(NCCO)c3c2ncn1C1CCCCC1
InChIInChI=1S/C17H20N4O2S.C12H12N2OS/c22-9-8-18-12-6-7-19-16-13(12)14-15(24-16)17(23)21(10-20-14)11-4-2-1-3-5-11;1-8-3-5-10(6-4-8)14-9(2)13-7-11(16)12(14)15/h6-7,10-11,22H,1-5,8-9H2,(H,18,19);3-7,16H,1-2H3
InChIKeyRCUOGUIVRCWIRO-UHFFFAOYSA-N
MW576.75 g/mol
LogP5.05
Rot. Bonds5

About 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one

5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one (PubChem CID 160589357) has the molecular formula C29H32N6O3S2 and a molecular weight of 576.75 g/mol. Its IUPAC name is 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
PubChem CID160589357
Molecular FormulaC29H32N6O3S2
Molecular Weight576.75 g/mol
Exact Mass576.20
IUPAC Name5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(C)ncc(S)c2=O)cc1.O=c1c2sc3nccc(NCCO)c3c2ncn1C1CCCCC1
InChIInChI=1S/C17H20N4O2S.C12H12N2OS/c22-9-8-18-12-6-7-19-16-13(12)14-15(24-16)17(23)21(10-20-14)11-4-2-1-3-5-11;1-8-3-5-10(6-4-8)14-9(2)13-7-11(16)12(14)15/h6-7,10-11,22H,1-5,8-9H2,(H,18,19);3-7,16H,1-2H3
InChIKeyRCUOGUIVRCWIRO-UHFFFAOYSA-N
XLogP5.05
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one?
The IUPAC name of 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one (CID 160589357) is 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one?
The canonical SMILES for 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one is Cc1ccc(-n2c(C)ncc(S)c2=O)cc1.O=c1c2sc3nccc(NCCO)c3c2ncn1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one?
The InChIKey is RCUOGUIVRCWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S.C12H12N2OS/c22-9-8-18-12-6-7-19-16-13(12)14-15(24-16)17(23)21(10-20-14)11-4-2-1-3-5-11;1-8-3-5-10(6-4-8)14-9(2)13-7-11(16)12(14)15/h6-7,10-11,22H,1-5,8-9H2,(H,18,19);3-7,16H,1-2H3.
What are the key properties of 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one?
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one has a molecular weight of 576.75 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one is sourced from PubChem (CID 160589357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).