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

C22H18N4O4 — CID 139560087

IUPAC2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3ccoc23)c1
InChIInChI=1S/C22H18N4O4/c23-12-13-4-3-6-15(10-13)19-20-17(8-9-30-20)24-21(26-19)22(29)25-16-7-2-1-5-14(16)11-18(27)28/h1-10H,11-12,23H2,(H,25,29)(H,27,28)
InChIKeyAFJSKODMUGCDEH-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.23
Rot. Bonds6

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

2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (PubChem CID 139560087) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
PubChem CID139560087
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3ccoc23)c1
InChIInChI=1S/C22H18N4O4/c23-12-13-4-3-6-15(10-13)19-20-17(8-9-30-20)24-21(26-19)22(29)25-16-7-2-1-5-14(16)11-18(27)28/h1-10H,11-12,23H2,(H,25,29)(H,27,28)
InChIKeyAFJSKODMUGCDEH-UHFFFAOYSA-N
XLogP3.23
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid (CID 139560087) is 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3ccoc23)c1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
The InChIKey is AFJSKODMUGCDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-12-13-4-3-6-15(10-13)19-20-17(8-9-30-20)24-21(26-19)22(29)25-16-7-2-1-5-14(16)11-18(27)28/h1-10H,11-12,23H2,(H,25,29)(H,27,28).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)phenyl]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid has a molecular weight of 402.41 g/mol, XLogP of 3.23, 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]furo[3,2-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139560087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).