2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C20H20N4O2 — CID 135966306

IUPAC2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C20H20N4O2/c25-17-7-9-24(13-17)12-14-3-5-15(6-4-14)20-22-18(10-19(26)23-20)16-2-1-8-21-11-16/h1-6,8,10-11,17,25H,7,9,12-13H2,(H,22,23,26)/t17-/m1/s1
InChIKeyMKBKGGVUXXDBAX-QGZVFWFLSA-N
MW348.41 g/mol
LogP2.07
Rot. Bonds4

About 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 135966306) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID135966306
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccnc2)nc(-c2ccc(CN3CC[C@@H](O)C3)cc2)[nH]1
InChIInChI=1S/C20H20N4O2/c25-17-7-9-24(13-17)12-14-3-5-15(6-4-14)20-22-18(10-19(26)23-20)16-2-1-8-21-11-16/h1-6,8,10-11,17,25H,7,9,12-13H2,(H,22,23,26)/t17-/m1/s1
InChIKeyMKBKGGVUXXDBAX-QGZVFWFLSA-N
XLogP2.07
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 135966306) is 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccnc2)nc(-c2ccc(CN3CC[C@@H](O)C3)cc2)[nH]1.
What is the InChIKey of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is MKBKGGVUXXDBAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-17-7-9-24(13-17)12-14-3-5-15(6-4-14)20-22-18(10-19(26)23-20)16-2-1-8-21-11-16/h1-6,8,10-11,17,25H,7,9,12-13H2,(H,22,23,26)/t17-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 348.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135966306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).