4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid

C16H14ClN3O3 — CID 20873466

IUPAC4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1oc2ncnc(NCCc3ccc(Cl)cc3)c2c1C(=O)O
InChIInChI=1S/C16H14ClN3O3/c1-9-12(16(21)22)13-14(19-8-20-15(13)23-9)18-7-6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyNMDOEXHVLGDWIV-UHFFFAOYSA-N
MW331.76 g/mol
LogP3.54
Rot. Bonds5

About 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid

4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 20873466) has the molecular formula C16H14ClN3O3 and a molecular weight of 331.76 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID20873466
Molecular FormulaC16H14ClN3O3
Molecular Weight331.76 g/mol
Exact Mass331.07
IUPAC Name4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid
SMILESCc1oc2ncnc(NCCc3ccc(Cl)cc3)c2c1C(=O)O
InChIInChI=1S/C16H14ClN3O3/c1-9-12(16(21)22)13-14(19-8-20-15(13)23-9)18-7-6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,21,22)(H,18,19,20)
InChIKeyNMDOEXHVLGDWIV-UHFFFAOYSA-N
XLogP3.54
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid (CID 20873466) is 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid is Cc1oc2ncnc(NCCc3ccc(Cl)cc3)c2c1C(=O)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is NMDOEXHVLGDWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3/c1-9-12(16(21)22)13-14(19-8-20-15(13)23-9)18-7-6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid?
4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 331.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethylamino]-6-methylfuro[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 20873466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).