2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C20H31N5O3S — CID 172655514

IUPAC2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C20H31N5O3S/c1-13-7-18(27)22-20(21-13)29-12-19(28)25-10-14-8-16(17(26)9-15(14)11-25)24-5-3-23(2)4-6-24/h7,14-17,26H,3-6,8-12H2,1-2H3,(H,21,22,27)/t14-,15+,16-,17-/m1/s1
InChIKeyXTWYMPNTQQRLND-YYIAUSFCSA-N
MW421.57 g/mol
LogP0.02
Rot. Bonds4

About 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 172655514) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID172655514
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C2)n1
InChIInChI=1S/C20H31N5O3S/c1-13-7-18(27)22-20(21-13)29-12-19(28)25-10-14-8-16(17(26)9-15(14)11-25)24-5-3-23(2)4-6-24/h7,14-17,26H,3-6,8-12H2,1-2H3,(H,21,22,27)/t14-,15+,16-,17-/m1/s1
InChIKeyXTWYMPNTQQRLND-YYIAUSFCSA-N
XLogP0.02
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 172655514) is 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2C[C@H]3C[C@@H](N4CCN(C)CC4)[C@H](O)C[C@H]3C2)n1.
What is the InChIKey of 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XTWYMPNTQQRLND-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-13-7-18(27)22-20(21-13)29-12-19(28)25-10-14-8-16(17(26)9-15(14)11-25)24-5-3-23(2)4-6-24/h7,14-17,26H,3-6,8-12H2,1-2H3,(H,21,22,27)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 421.57 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,5R,6R,7aS)-5-hydroxy-6-(4-methylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 172655514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).