benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate

C23H30N2O4 — CID 154951679

IUPACbenzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCc1ncn(CC(=O)OCc2ccccc2)c(=O)c1OC1CCCCCCCC1
InChIInChI=1S/C23H30N2O4/c1-18-22(29-20-13-9-4-2-3-5-10-14-20)23(27)25(17-24-18)15-21(26)28-16-19-11-7-6-8-12-19/h6-8,11-12,17,20H,2-5,9-10,13-16H2,1H3
InChIKeyOKPUJBPGMBJDPS-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.18
Rot. Bonds6

About benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate

benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate (PubChem CID 154951679) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate
PubChem CID154951679
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namebenzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate
SMILESCc1ncn(CC(=O)OCc2ccccc2)c(=O)c1OC1CCCCCCCC1
InChIInChI=1S/C23H30N2O4/c1-18-22(29-20-13-9-4-2-3-5-10-14-20)23(27)25(17-24-18)15-21(26)28-16-19-11-7-6-8-12-19/h6-8,11-12,17,20H,2-5,9-10,13-16H2,1H3
InChIKeyOKPUJBPGMBJDPS-UHFFFAOYSA-N
XLogP4.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938253
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
benzyl 2-(5-methylimidazol-1-yl)acetate
CID 118639372
benzyl 2-[1-(4-methoxyphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 648375
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
[2-(cyclooctylamino)-2-oxoethyl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 27938357
benzyl 2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 40865079
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
benzyl 2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetate
CID 30607424
benzyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetate
CID 3238318

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate (CID 154951679) is benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate is Cc1ncn(CC(=O)OCc2ccccc2)c(=O)c1OC1CCCCCCCC1.
What is the InChIKey of benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate?
The InChIKey is OKPUJBPGMBJDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-18-22(29-20-13-9-4-2-3-5-10-14-20)23(27)25(17-24-18)15-21(26)28-16-19-11-7-6-8-12-19/h6-8,11-12,17,20H,2-5,9-10,13-16H2,1H3.
What are the key properties of benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate?
benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate has a molecular weight of 398.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5-cyclononyloxy-4-methyl-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 154951679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).