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

C20H21N5O — CID 135987041

IUPAC2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESN[C@@H]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C20H21N5O/c21-17-7-9-25(13-17)12-14-3-5-15(6-4-14)20-23-18(10-19(26)24-20)16-2-1-8-22-11-16/h1-6,8,10-11,17H,7,9,12-13,21H2,(H,23,24,26)/t17-/m1/s1
InChIKeyIJMIOFAVDHRTCY-QGZVFWFLSA-N
MW347.42 g/mol
LogP2.03
Rot. Bonds4

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

2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 135987041) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID135987041
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESN[C@@H]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C20H21N5O/c21-17-7-9-25(13-17)12-14-3-5-15(6-4-14)20-23-18(10-19(26)24-20)16-2-1-8-22-11-16/h1-6,8,10-11,17H,7,9,12-13,21H2,(H,23,24,26)/t17-/m1/s1
InChIKeyIJMIOFAVDHRTCY-QGZVFWFLSA-N
XLogP2.03
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.03
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-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 135987041) is 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is N[C@@H]1CCN(Cc2ccc(-c3nc(-c4cccnc4)cc(=O)[nH]3)cc2)C1.
What is the InChIKey of 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is IJMIOFAVDHRTCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O/c21-17-7-9-25(13-17)12-14-3-5-15(6-4-14)20-23-18(10-19(26)24-20)16-2-1-8-22-11-16/h1-6,8,10-11,17H,7,9,12-13,21H2,(H,23,24,26)/t17-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[4-[[(3R)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 347.42 g/mol, XLogP of 2.03, 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-aminopyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135987041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).