ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate

C26H29FN4O3 — CID 143596343

IUPACethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C)cc3F)c(-c3ccccc3C)n2)CC1
InChIInChI=1S/C26H29FN4O3/c1-4-34-26(33)28-19-11-13-30(14-12-19)23-16-24(32)31(22-10-9-17(2)15-21(22)27)25(29-23)20-8-6-5-7-18(20)3/h5-10,15-16,19H,4,11-14H2,1-3H3,(H,28,33)
InChIKeyLKIDBHIARVYMMP-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.37
Rot. Bonds5

About ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate

ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 143596343) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID143596343
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Nameethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C)cc3F)c(-c3ccccc3C)n2)CC1
InChIInChI=1S/C26H29FN4O3/c1-4-34-26(33)28-19-11-13-30(14-12-19)23-16-24(32)31(22-10-9-17(2)15-21(22)27)25(29-23)20-8-6-5-7-18(20)3/h5-10,15-16,19H,4,11-14H2,1-3H3,(H,28,33)
InChIKeyLKIDBHIARVYMMP-UHFFFAOYSA-N
XLogP4.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate (CID 143596343) is ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C)cc3F)c(-c3ccccc3C)n2)CC1.
What is the InChIKey of ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is LKIDBHIARVYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-4-34-26(33)28-19-11-13-30(14-12-19)23-16-24(32)31(22-10-9-17(2)15-21(22)27)25(29-23)20-8-6-5-7-18(20)3/h5-10,15-16,19H,4,11-14H2,1-3H3,(H,28,33).
What are the key properties of ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate?
ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 464.54 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[1-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)-6-oxopyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 143596343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).