2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C21H21ClN4O2 — CID 137273596

IUPAC2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCC(Oc4cccc(Cl)c4)C3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H21ClN4O2/c1-13-14(2)24-20(25-21(13)27)15-6-7-19(23-11-15)26-9-8-18(12-26)28-17-5-3-4-16(22)10-17/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,24,25,27)
InChIKeyVIBSSDCMXZGGGV-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.76
Rot. Bonds4

About 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137273596) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137273596
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCC(Oc4cccc(Cl)c4)C3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H21ClN4O2/c1-13-14(2)24-20(25-21(13)27)15-6-7-19(23-11-15)26-9-8-18(12-26)28-17-5-3-4-16(22)10-17/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,24,25,27)
InChIKeyVIBSSDCMXZGGGV-UHFFFAOYSA-N
XLogP3.76
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one 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

6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methylpyridine-3-sulfonamide
CID 133406389
6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133406496
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2,6-dimethylpyrimidine
CID 133406433
N-[1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]piperidin-3-yl]-2-methylpropanamide
CID 137263125
N-(5-chloro-2-pyridinyl)-1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]piperidine-3-carboxamide
CID 137268111
2-[6-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137257707
2-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 137262921
4,5-dimethyl-2-[6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137273768
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133462129
1-[5-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 137273736
4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
CID 137257490
4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137265094

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137273596) is 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N3CCC(Oc4cccc(Cl)c4)C3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is VIBSSDCMXZGGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-13-14(2)24-20(25-21(13)27)15-6-7-19(23-11-15)26-9-8-18(12-26)28-17-5-3-4-16(22)10-17/h3-7,10-11,18H,8-9,12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 396.88 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137273596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).