1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

C20H27N5O3 — CID 136525855

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCCOc1cc(CNC(=O)NC2CCCN(c3ncccn3)C2)ccc1OC
InChIInChI=1S/C20H27N5O3/c1-3-28-18-12-15(7-8-17(18)27-2)13-23-20(26)24-16-6-4-11-25(14-16)19-21-9-5-10-22-19/h5,7-10,12,16H,3-4,6,11,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKUVKGCFUOURXMA-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.35
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (PubChem CID 136525855) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
PubChem CID136525855
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
SMILESCCOc1cc(CNC(=O)NC2CCCN(c3ncccn3)C2)ccc1OC
InChIInChI=1S/C20H27N5O3/c1-3-28-18-12-15(7-8-17(18)27-2)13-23-20(26)24-16-6-4-11-25(14-16)19-21-9-5-10-22-19/h5,7-10,12,16H,3-4,6,11,13-14H2,1-2H3,(H2,23,24,26)
InChIKeyKUVKGCFUOURXMA-UHFFFAOYSA-N
XLogP2.35
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxy-4-methylphenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51091928
1-[(5-ethylthiophen-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51084671
(3S)-N-[(4-ethoxy-3-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 124888646
3,5-dimethoxy-4-phenylmethoxy-N-(1-pyrimidin-2-ylpiperidin-3-yl)benzamide
CID 55803613
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55809472
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55768855
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
N-butan-2-yl-3-[(1-pyrimidin-2-ylpiperidin-3-yl)carbamoylamino]propanamide
CID 51089111
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969
1-(benzylcarbamoylamino)-N-(1-pyrimidin-2-ylpiperidin-3-yl)cyclopentane-1-carboxamide
CID 55967731

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea (CID 136525855) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is CCOc1cc(CNC(=O)NC2CCCN(c3ncccn3)C2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
The InChIKey is KUVKGCFUOURXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-28-18-12-15(7-8-17(18)27-2)13-23-20(26)24-16-6-4-11-25(14-16)19-21-9-5-10-22-19/h5,7-10,12,16H,3-4,6,11,13-14H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea has a molecular weight of 385.47 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea is sourced from PubChem (CID 136525855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).