benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate

C12H14N2O2 — CID 146186977

IUPACbenzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN=CN1
InChIInChI=1S/C12H14N2O2/c15-12(11-6-7-13-9-14-11)16-8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,13,14)
InChIKeyLVYGKUYWBFUOSS-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.12
Rot. Bonds3

About benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate

benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate (PubChem CID 146186977) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
PubChem CID146186977
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebenzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN=CN1
InChIInChI=1S/C12H14N2O2/c15-12(11-6-7-13-9-14-11)16-8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,13,14)
InChIKeyLVYGKUYWBFUOSS-UHFFFAOYSA-N
XLogP1.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
CID 123705282
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825

Frequently Asked Questions

What is the IUPAC name of benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate?
The IUPAC name of benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate (CID 146186977) is benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate?
The canonical SMILES for benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate is O=C(OCc1ccccc1)C1CCN=CN1.
What is the InChIKey of benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate?
The InChIKey is LVYGKUYWBFUOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(11-6-7-13-9-14-11)16-8-10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,13,14).
What are the key properties of benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate?
benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate is sourced from PubChem (CID 146186977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).