[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

C21H27N5O4S — CID 71736792

IUPAC[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO
InChIInChI=1S/C21H27N5O4S/c1-12(2)19-20-24-16-7-14(10-27)18(31(4,29)30)8-17(16)25(20)5-6-26(19)21-22-9-15(11-28)13(3)23-21/h7-9,12,19,27-28H,5-6,10-11H2,1-4H3/t19-/m1/s1
InChIKeyRFTNNAZOBBBGFN-LJQANCHMSA-N
MW445.55 g/mol
LogP1.74
Rot. Bonds5

About [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 71736792) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID71736792
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO
InChIInChI=1S/C21H27N5O4S/c1-12(2)19-20-24-16-7-14(10-27)18(31(4,29)30)8-17(16)25(20)5-6-26(19)21-22-9-15(11-28)13(3)23-21/h7-9,12,19,27-28H,5-6,10-11H2,1-4H3/t19-/m1/s1
InChIKeyRFTNNAZOBBBGFN-LJQANCHMSA-N
XLogP1.74
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 71736792) is [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is Cc1nc(N2CCn3c(nc4cc(CO)c(S(C)(=O)=O)cc43)[C@H]2C(C)C)ncc1CO.
What is the InChIKey of [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is RFTNNAZOBBBGFN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-12(2)19-20-24-16-7-14(10-27)18(31(4,29)30)8-17(16)25(20)5-6-26(19)21-22-9-15(11-28)13(3)23-21/h7-9,12,19,27-28H,5-6,10-11H2,1-4H3/t19-/m1/s1.
What are the key properties of [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 445.55 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[5-(hydroxymethyl)-4-methylpyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 71736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).