5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine

C22H18N6O2 — CID 58016871

IUPAC5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCc4ncn[nH]4)c23)cc1
InChIInChI=1S/C22H18N6O2/c1-29-16-9-7-14(8-10-16)18-19-21(23-11-17-24-13-27-28-17)25-12-26-22(19)30-20(18)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,25,26)(H,24,27,28)
InChIKeyNXCRDGGTBZTYHM-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.30
Rot. Bonds6

About 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine

5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine (PubChem CID 58016871) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine
PubChem CID58016871
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCc4ncn[nH]4)c23)cc1
InChIInChI=1S/C22H18N6O2/c1-29-16-9-7-14(8-10-16)18-19-21(23-11-17-24-13-27-28-17)25-12-26-22(19)30-20(18)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,25,26)(H,24,27,28)
InChIKeyNXCRDGGTBZTYHM-UHFFFAOYSA-N
XLogP4.30
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine (CID 58016871) is 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine is COc1ccc(-c2c(-c3ccccc3)oc3ncnc(NCc4ncn[nH]4)c23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine?
The InChIKey is NXCRDGGTBZTYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-29-16-9-7-14(8-10-16)18-19-21(23-11-17-24-13-27-28-17)25-12-26-22(19)30-20(18)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,25,26)(H,24,27,28).
What are the key properties of 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine?
5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine has a molecular weight of 398.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)furo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 58016871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).