4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one

C22H29N3O3 — CID 95872939

IUPAC4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1cccc(OC[C@H]2CCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)C2)c1
InChIInChI=1S/C22H29N3O3/c1-15-6-4-8-19(12-15)28-14-18-7-5-11-25(13-18)21(26)10-9-20-16(2)23-22(27)24-17(20)3/h4,6,8,12,18H,5,7,9-11,13-14H2,1-3H3,(H,23,24,27)/t18-/m0/s1
InChIKeyREQPKLCUWUAIID-SFHVURJKSA-N
MW383.49 g/mol
LogP2.95
Rot. Bonds6

About 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one

4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one (PubChem CID 95872939) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
PubChem CID95872939
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one
SMILESCc1cccc(OC[C@H]2CCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)C2)c1
InChIInChI=1S/C22H29N3O3/c1-15-6-4-8-19(12-15)28-14-18-7-5-11-25(13-18)21(26)10-9-20-16(2)23-22(27)24-17(20)3/h4,6,8,12,18H,5,7,9-11,13-14H2,1-3H3,(H,23,24,27)/t18-/m0/s1
InChIKeyREQPKLCUWUAIID-SFHVURJKSA-N
XLogP2.95
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
5-[3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 70727298
5-[3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 99698544
4,6-dimethyl-5-[3-oxo-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 95188207
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-4-morpholin-4-ylbutan-1-one
CID 70734020
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 92555581
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110638509
6-methyl-5-[3-[(3-methylphenoxy)methyl]piperidine-1-carbonyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 70782735
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 119464975

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The IUPAC name of 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one (CID 95872939) is 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The canonical SMILES for 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one is Cc1cccc(OC[C@H]2CCCN(C(=O)CCc3c(C)nc(=O)[nH]c3C)C2)c1.
What is the InChIKey of 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
The InChIKey is REQPKLCUWUAIID-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-6-4-8-19(12-15)28-14-18-7-5-11-25(13-18)21(26)10-9-20-16(2)23-22(27)24-17(20)3/h4,6,8,12,18H,5,7,9-11,13-14H2,1-3H3,(H,23,24,27)/t18-/m0/s1.
What are the key properties of 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one?
4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one has a molecular weight of 383.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-[3-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 95872939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).