2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one

C21H29N3O3 — CID 136735017

IUPAC2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCOc1cc(CN2CCC[C@H](c3nc(CC)cc(=O)[nH]3)C2)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-4-17-12-20(25)23-21(22-17)16-7-6-10-24(14-16)13-15-8-9-18(26-3)19(11-15)27-5-2/h8-9,11-12,16H,4-7,10,13-14H2,1-3H3,(H,22,23,25)/t16-/m0/s1
InChIKeyDAPXGPFIEBHXTK-INIZCTEOSA-N
MW371.48 g/mol
LogP3.12
Rot. Bonds7

About 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one

2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136735017) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID136735017
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCOc1cc(CN2CCC[C@H](c3nc(CC)cc(=O)[nH]3)C2)ccc1OC
InChIInChI=1S/C21H29N3O3/c1-4-17-12-20(25)23-21(22-17)16-7-6-10-24(14-16)13-15-8-9-18(26-3)19(11-15)27-5-2/h8-9,11-12,16H,4-7,10,13-14H2,1-3H3,(H,22,23,25)/t16-/m0/s1
InChIKeyDAPXGPFIEBHXTK-INIZCTEOSA-N
XLogP3.12
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one
CID 136707388
2-[1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-4-pyridin-3-yl-1H-pyrimidin-6-one
CID 136881578
4-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136765807
4-ethyl-2-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707395
4-ethyl-2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136707435
4-(methoxymethyl)-2-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 136869640
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-4-pyridin-2-yl-1H-pyrimidin-6-one
CID 136881140
2-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136869629
4-ethyl-2-[[(3R)-3-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-1H-pyrimidin-6-one
CID 136748608
2-[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-4-methyl-1H-pyrimidin-6-one
CID 136860350

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one (CID 136735017) is 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one is CCOc1cc(CN2CCC[C@H](c3nc(CC)cc(=O)[nH]3)C2)ccc1OC.
What is the InChIKey of 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is DAPXGPFIEBHXTK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-17-12-20(25)23-21(22-17)16-7-6-10-24(14-16)13-15-8-9-18(26-3)19(11-15)27-5-2/h8-9,11-12,16H,4-7,10,13-14H2,1-3H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one?
2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 371.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136735017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).