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

C18H31N5O2 — CID 70784017

IUPAC2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(N2CCCC2)n1
InChIInChI=1S/C18H31N5O2/c1-14-9-17(20-18(19-14)22-5-3-4-6-22)23-11-15(16(12-23)13-25)10-21(2)7-8-24/h9,15-16,24-25H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyKUBKWXCITHFKHH-HZPDHXFCSA-N
MW349.48 g/mol
LogP0.35
Rot. Bonds7

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

2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol (PubChem CID 70784017) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
PubChem CID70784017
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol
SMILESCc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(N2CCCC2)n1
InChIInChI=1S/C18H31N5O2/c1-14-9-17(20-18(19-14)22-5-3-4-6-22)23-11-15(16(12-23)13-25)10-21(2)7-8-24/h9,15-16,24-25H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyKUBKWXCITHFKHH-HZPDHXFCSA-N
XLogP0.35
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol (CID 70784017) is 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol is Cc1cc(N2C[C@@H](CN(C)CCO)[C@@H](CO)C2)nc(N2CCCC2)n1.
What is the InChIKey of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
The InChIKey is KUBKWXCITHFKHH-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14-9-17(20-18(19-14)22-5-3-4-6-22)23-11-15(16(12-23)13-25)10-21(2)7-8-24/h9,15-16,24-25H,3-8,10-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol?
2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol has a molecular weight of 349.48 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-(hydroxymethyl)-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 70784017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).