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

C23H22N4O3 — CID 139560408

IUPAC2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1
InChIInChI=1S/C23H22N4O3/c24-13-14-5-3-7-16(11-14)22-25-19-10-4-8-17(19)21(27-22)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-3,5-7,9,11H,4,8,10,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyKJWUDEMKWXYFEG-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.97
Rot. Bonds6

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

2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 139560408) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
PubChem CID139560408
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1
InChIInChI=1S/C23H22N4O3/c24-13-14-5-3-7-16(11-14)22-25-19-10-4-8-17(19)21(27-22)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-3,5-7,9,11H,4,8,10,12-13,24H2,(H,26,30)(H,28,29)
InChIKeyKJWUDEMKWXYFEG-UHFFFAOYSA-N
XLogP2.97
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid (CID 139560408) is 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc3c(c(C(=O)Nc4ccccc4CC(=O)O)n2)CCC3)c1.
What is the InChIKey of 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is KJWUDEMKWXYFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-13-14-5-3-7-16(11-14)22-25-19-10-4-8-17(19)21(27-22)23(30)26-18-9-2-1-6-15(18)12-20(28)29/h1-3,5-7,9,11H,4,8,10,12-13,24H2,(H,26,30)(H,28,29).
What are the key properties of 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid?
2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[3-(aminomethyl)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139560408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).