2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol

C20H28N4O2 — CID 70773157

IUPAC2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O2/c1-15-10-19(22-20(21-15)16-6-4-3-5-7-16)24-12-17(18(13-24)14-26)11-23(2)8-9-25/h3-7,10,17-18,25-26H,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyAYPXYOVOCWRSKN-QZTJIDSGSA-N
MW356.47 g/mol
LogP1.42
Rot. Bonds7

About 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol

2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 70773157) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID70773157
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O2/c1-15-10-19(22-20(21-15)16-6-4-3-5-7-16)24-12-17(18(13-24)14-26)11-23(2)8-9-25/h3-7,10,17-18,25-26H,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyAYPXYOVOCWRSKN-QZTJIDSGSA-N
XLogP1.42
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol (CID 70773157) is 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol is Cc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is AYPXYOVOCWRSKN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15-10-19(22-20(21-15)16-6-4-3-5-7-16)24-12-17(18(13-24)14-26)11-23(2)8-9-25/h3-7,10,17-18,25-26H,8-9,11-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 356.47 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).