5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine

C22H22N4O2 — CID 95132668

IUPAC5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
SMILESc1ncc(CN2CC[C@H](c3ccnc(-c4ccc5c(c4)OCCO5)c3)C2)cn1
InChIInChI=1S/C22H22N4O2/c1-2-21-22(28-8-7-27-21)10-18(1)20-9-17(3-5-25-20)19-4-6-26(14-19)13-16-11-23-15-24-12-16/h1-3,5,9-12,15,19H,4,6-8,13-14H2/t19-/m0/s1
InChIKeyWYYYBMZJDHONKX-IBGZPJMESA-N
MW374.44 g/mol
LogP3.30
Rot. Bonds4

About 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine

5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 95132668) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID95132668
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
SMILESc1ncc(CN2CC[C@H](c3ccnc(-c4ccc5c(c4)OCCO5)c3)C2)cn1
InChIInChI=1S/C22H22N4O2/c1-2-21-22(28-8-7-27-21)10-18(1)20-9-17(3-5-25-20)19-4-6-26(14-19)13-16-11-23-15-24-12-16/h1-3,5,9-12,15,19H,4,6-8,13-14H2/t19-/m0/s1
InChIKeyWYYYBMZJDHONKX-IBGZPJMESA-N
XLogP3.30
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenyl]ethanone
CID 50963042
3-[4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]quinoline
CID 50948130
5-[[(3R)-3-[2-(1-benzothiophen-3-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95148833
[4-[4-[(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]pyrrolidin-3-yl]-2-pyridinyl]phenyl]methanol
CID 95131742
2-(1,3-benzodioxol-5-yl)-4-[1-[(E)-3-(furan-2-yl)prop-2-enyl]pyrrolidin-3-yl]pyridine
CID 50954201
2-(4-propan-2-yloxyphenyl)-4-[(3R)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]pyridine
CID 95129452
2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
CID 95119958
3-[4-[(3R)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-2-pyridinyl]phenol
CID 95127637
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine
CID 95209517
[5-[[3-(2-pyridin-3-yl-4-pyridinyl)pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 50963081
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]ethanamine
CID 117001756

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine (CID 95132668) is 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine is c1ncc(CN2CC[C@H](c3ccnc(-c4ccc5c(c4)OCCO5)c3)C2)cn1.
What is the InChIKey of 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is WYYYBMZJDHONKX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-21-22(28-8-7-27-21)10-18(1)20-9-17(3-5-25-20)19-4-6-26(14-19)13-16-11-23-15-24-12-16/h1-3,5,9-12,15,19H,4,6-8,13-14H2/t19-/m0/s1.
What are the key properties of 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine?
5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 374.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 95132668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).