[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C18H28N4O3 — CID 72897695

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyDOKZTMZGYYQZOH-HUUCEWRRSA-N
MW348.45 g/mol
LogP0.61
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 72897695) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID72897695
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1
InChIInChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyDOKZTMZGYYQZOH-HUUCEWRRSA-N
XLogP0.61
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 72897695) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2)n1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is DOKZTMZGYYQZOH-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(2)17-19-4-3-16(20-17)18(24)22-10-14(15(11-22)12-23)9-21-5-7-25-8-6-21/h3-4,13-15,23H,5-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 348.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 72897695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).