cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate

C24H29FN2O3 — CID 158335708

IUPACcyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate
SMILESC1CC1.COC(=O)C1(c2cccc(F)c2C)CCc2nc(C3CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H23FN2O3.C3H6/c1-12-15(4-3-5-16(12)22)21(20(26)27-2)10-8-14-17(9-11-21)23-18(13-6-7-13)24-19(14)25;1-2-3-1/h3-5,13H,6-11H2,1-2H3,(H,23,24,25);1-3H2
InChIKeyGQNYPZTXGKXVOA-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.25
Rot. Bonds3

About cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate

cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate (PubChem CID 158335708) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namecyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate
PubChem CID158335708
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namecyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate
SMILESC1CC1.COC(=O)C1(c2cccc(F)c2C)CCc2nc(C3CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C21H23FN2O3.C3H6/c1-12-15(4-3-5-16(12)22)21(20(26)27-2)10-8-14-17(9-11-21)23-18(13-6-7-13)24-19(14)25;1-2-3-1/h3-5,13H,6-11H2,1-2H3,(H,23,24,25);1-3H2
InChIKeyGQNYPZTXGKXVOA-UHFFFAOYSA-N
XLogP4.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate?
The IUPAC name of cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate (CID 158335708) is cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate.
What is the SMILES notation for cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate?
The canonical SMILES for cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate is C1CC1.COC(=O)C1(c2cccc(F)c2C)CCc2nc(C3CC3)[nH]c(=O)c2CC1.
What is the InChIKey of cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate?
The InChIKey is GQNYPZTXGKXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.C3H6/c1-12-15(4-3-5-16(12)22)21(20(26)27-2)10-8-14-17(9-11-21)23-18(13-6-7-13)24-19(14)25;1-2-3-1/h3-5,13H,6-11H2,1-2H3,(H,23,24,25);1-3H2.
What are the key properties of cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate?
cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158335708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).