2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

C23H26N4O2 — CID 136891299

IUPAC2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCC(C)Oc1ccc(CN2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)29-20-7-5-17(6-8-20)14-27-11-9-19(15-27)23-25-21(12-22(28)26-23)18-4-3-10-24-13-18/h3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,25,26,28)/t19-/m1/s1
InChIKeyAITRSFFJMMJJPY-LJQANCHMSA-N
MW390.49 g/mol
LogP3.61
Rot. Bonds6

About 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one

2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136891299) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136891299
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCC(C)Oc1ccc(CN2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1
InChIInChI=1S/C23H26N4O2/c1-16(2)29-20-7-5-17(6-8-20)14-27-11-9-19(15-27)23-25-21(12-22(28)26-23)18-4-3-10-24-13-18/h3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,25,26,28)/t19-/m1/s1
InChIKeyAITRSFFJMMJJPY-LJQANCHMSA-N
XLogP3.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136869698
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136681607
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
4-pyridin-3-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136816113
2-[(3S)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136764080
2-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136816133
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 135966306
4-[1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765574
2-(4-propan-2-yloxyphenyl)-4-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
CID 95129452
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
7-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136881657
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 136850333

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one (CID 136891299) is 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is CC(C)Oc1ccc(CN2CC[C@@H](c3nc(-c4cccnc4)cc(=O)[nH]3)C2)cc1.
What is the InChIKey of 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is AITRSFFJMMJJPY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-16(2)29-20-7-5-17(6-8-20)14-27-11-9-19(15-27)23-25-21(12-22(28)26-23)18-4-3-10-24-13-18/h3-8,10,12-13,16,19H,9,11,14-15H2,1-2H3,(H,25,26,28)/t19-/m1/s1.
What are the key properties of 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one?
2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 390.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136891299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).