2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid

C22H20N4O4 — CID 139560606

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2COC3)c1
InChIInChI=1S/C22H20N4O4/c23-10-13-4-3-6-15(8-13)20-16-11-30-12-18(16)24-21(26-20)22(29)25-17-7-2-1-5-14(17)9-19(27)28/h1-8H,9-12,23H2,(H,25,29)(H,27,28)
InChIKeyVSJLTIMFAXJGDO-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.51
Rot. Bonds6

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

2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 139560606) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID139560606
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2COC3)c1
InChIInChI=1S/C22H20N4O4/c23-10-13-4-3-6-15(8-13)20-16-11-30-12-18(16)24-21(26-20)22(29)25-17-7-2-1-5-14(17)9-19(27)28/h1-8H,9-12,23H2,(H,25,29)(H,27,28)
InChIKeyVSJLTIMFAXJGDO-UHFFFAOYSA-N
XLogP2.51
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 139560606) is 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3c2COC3)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is VSJLTIMFAXJGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c23-10-13-4-3-6-15(8-13)20-16-11-30-12-18(16)24-21(26-20)22(29)25-17-7-2-1-5-14(17)9-19(27)28/h1-8H,9-12,23H2,(H,25,29)(H,27,28).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139560606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).