methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate

C21H23FN2O2 — CID 118559921

IUPACmethyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCc2cnc(C3CC3)nc2CC1
InChIInChI=1S/C21H23FN2O2/c1-13-16(4-3-5-17(13)22)21(20(25)26-2)10-8-15-12-23-19(14-6-7-14)24-18(15)9-11-21/h3-5,12,14H,6-11H2,1-2H3
InChIKeyBTFDSGVYWNGNJH-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.79
Rot. Bonds3

About methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate

methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate (PubChem CID 118559921) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate
PubChem CID118559921
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Namemethyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate
SMILESCOC(=O)C1(c2cccc(F)c2C)CCc2cnc(C3CC3)nc2CC1
InChIInChI=1S/C21H23FN2O2/c1-13-16(4-3-5-17(13)22)21(20(25)26-2)10-8-15-12-23-19(14-6-7-14)24-18(15)9-11-21/h3-5,12,14H,6-11H2,1-2H3
InChIKeyBTFDSGVYWNGNJH-UHFFFAOYSA-N
XLogP3.79
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate (CID 118559921) is methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate is COC(=O)C1(c2cccc(F)c2C)CCc2cnc(C3CC3)nc2CC1.
What is the InChIKey of methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate?
The InChIKey is BTFDSGVYWNGNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-13-16(4-3-5-17(13)22)21(20(25)26-2)10-8-15-12-23-19(14-6-7-14)24-18(15)9-11-21/h3-5,12,14H,6-11H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate?
methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate is sourced from PubChem (CID 118559921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).