methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

C22H28N4O4 — CID 14879901

IUPACmethyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cnccc2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-3-19(27)26(18-7-5-4-6-8-18)22(21(29)30-2)10-13-24(14-11-22)15-16-25-17-23-12-9-20(25)28/h4-9,12,17H,3,10-11,13-16H2,1-2H3
InChIKeyQERTZZHDLKDOKP-UHFFFAOYSA-N
MW412.49 g/mol
LogP1.69
Rot. Bonds7

About methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate

methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (PubChem CID 14879901) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
PubChem CID14879901
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Namemethyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILESCCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cnccc2=O)CC1
InChIInChI=1S/C22H28N4O4/c1-3-19(27)26(18-7-5-4-6-8-18)22(21(29)30-2)10-13-24(14-11-22)15-16-25-17-23-12-9-20(25)28/h4-9,12,17H,3,10-11,13-16H2,1-2H3
InChIKeyQERTZZHDLKDOKP-UHFFFAOYSA-N
XLogP1.69
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate (CID 14879901) is methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCn2cnccc2=O)CC1.
What is the InChIKey of methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
The InChIKey is QERTZZHDLKDOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-3-19(27)26(18-7-5-4-6-8-18)22(21(29)30-2)10-13-24(14-11-22)15-16-25-17-23-12-9-20(25)28/h4-9,12,17H,3,10-11,13-16H2,1-2H3.
What are the key properties of methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate?
methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6-oxopyrimidin-1-yl)ethyl]-4-(N-propanoylanilino)piperidine-4-carboxylate is sourced from PubChem (CID 14879901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).