methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate

C12H14N2O2 — CID 101477525

IUPACmethyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyIQIXUHJJXKDTNP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.21
Rot. Bonds2

About methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate

methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate (PubChem CID 101477525) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
PubChem CID101477525
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6H,2,7-8H2,1H3,(H,13,14)
InChIKeyIQIXUHJJXKDTNP-UHFFFAOYSA-N
XLogP1.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
3-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
1-[3-amino-5-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]-3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]urea
CID 168914194
methyl 4-(2,3-dihydro-1H-pyrrol-5-yl)benzoate
CID 101356159
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzenesulfonamide
CID 82240327
methyl 3-[3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-2-oxopropyl]benzoate
CID 58137632
3-[4-(dimethylamino)phenyl]-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]propanamide
CID 82252916
N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]benzamide;hydrochloride
CID 44531278
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate (CID 101477525) is methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate is COC(=O)c1ccc(C2=NCCCN2)cc1.
What is the InChIKey of methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate?
The InChIKey is IQIXUHJJXKDTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)10-5-3-9(4-6-10)11-13-7-2-8-14-11/h3-6H,2,7-8H2,1H3,(H,13,14).
What are the key properties of methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate?
methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate has a molecular weight of 218.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,4,5,6-tetrahydropyrimidin-2-yl)benzoate is sourced from PubChem (CID 101477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).