4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one

C21H27N3O3 — CID 96575377

IUPAC4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(OC[C@@H]2CCCN(C(=O)Cn3c(C)cc(C)nc3=O)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-6-8-19(9-7-15)27-14-18-5-4-10-23(12-18)20(25)13-24-17(3)11-16(2)22-21(24)26/h6-9,11,18H,4-5,10,12-14H2,1-3H3/t18-/m1/s1
InChIKeyPVTUVXRKMPOSLC-GOSISDBHSA-N
MW369.47 g/mol
LogP2.49
Rot. Bonds5

About 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one

4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one (PubChem CID 96575377) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
PubChem CID96575377
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
SMILESCc1ccc(OC[C@@H]2CCCN(C(=O)Cn3c(C)cc(C)nc3=O)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-6-8-19(9-7-15)27-14-18-5-4-10-23(12-18)20(25)13-24-17(3)11-16(2)22-21(24)26/h6-9,11,18H,4-5,10,12-14H2,1-3H3/t18-/m1/s1
InChIKeyPVTUVXRKMPOSLC-GOSISDBHSA-N
XLogP2.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one with MolForge

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Related Compounds

1-ethyl-4-[2-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 45220082
1-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]pentan-1-one
CID 110410652
cyclopropyl-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 110638549
1-ethyl-3-[2-oxo-2-[3-(phenoxymethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
CID 86971333
1-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95860793
4,6-dimethyl-1-[2-[(3S)-3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 96575005
2-[2-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
CID 96573280
3-methoxy-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 70716586
(2-methoxy-4-methyl-1,3-thiazol-5-yl)-[3-[(4-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 70777552
1-[2-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 164693700
1-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91771971
[2-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 70709054

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one (CID 96575377) is 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one is Cc1ccc(OC[C@@H]2CCCN(C(=O)Cn3c(C)cc(C)nc3=O)C2)cc1.
What is the InChIKey of 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one?
The InChIKey is PVTUVXRKMPOSLC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-6-8-19(9-7-15)27-14-18-5-4-10-23(12-18)20(25)13-24-17(3)11-16(2)22-21(24)26/h6-9,11,18H,4-5,10,12-14H2,1-3H3/t18-/m1/s1.
What are the key properties of 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one?
4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one has a molecular weight of 369.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[2-[(3R)-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one is sourced from PubChem (CID 96575377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).