methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

C24H24N4O3 — CID 139561064

IUPACmethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2
InChIInChI=1S/C24H24N4O3/c1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)22-18-9-5-11-20(18)26-23(28-22)17-8-4-6-15(12-17)14-25/h2-4,6-8,10,12H,5,9,11,13-14,25H2,1H3,(H,27,30)
InChIKeyDGLXVDGPXOLLTK-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.06
Rot. Bonds6

About methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate

methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (PubChem CID 139561064) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
PubChem CID139561064
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2
InChIInChI=1S/C24H24N4O3/c1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)22-18-9-5-11-20(18)26-23(28-22)17-8-4-6-15(12-17)14-25/h2-4,6-8,10,12H,5,9,11,13-14,25H2,1H3,(H,27,30)
InChIKeyDGLXVDGPXOLLTK-UHFFFAOYSA-N
XLogP3.06
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate (CID 139561064) is methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is COC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)nc2c1CCC2.
What is the InChIKey of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?
The InChIKey is DGLXVDGPXOLLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-31-21(29)13-16-7-2-3-10-19(16)27-24(30)22-18-9-5-11-20(18)26-23(28-22)17-8-4-6-15(12-17)14-25/h2-4,6-8,10,12H,5,9,11,13-14,25H2,1H3,(H,27,30).
What are the key properties of methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate?
methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate has a molecular weight of 416.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 139561064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).