GHLLMQLARJYDPL-UHFFFAOYSA-N

C₃₈H₃₁F₅N₁₂O₂ — CID 154975214

About GHLLMQLARJYDPL-UHFFFAOYSA-N

GHLLMQLARJYDPL-UHFFFAOYSA-N (PubChem CID 154975214) has the molecular formula C₃₈H₃₁F₅N₁₂O₂ and a molecular weight of 782.74 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: GHLLMQLARJYDPL-UHFFFAOYSA-N
• PubChem CID: 154975214
• Molecular Formula: C₃₈H₃₁F₅N₁₂O₂
• Molecular Weight: 782.74 g/mol
• Exact Mass: 782.26
• IUPAC Name: 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
• SMILES: Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
• InChI: InChI=1S/C19H15F3N6O.C19H16F2N6O/c1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)19-25-16(22)10-17(26-19)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,25,26,27);2-10,18H,1H3,(H3,22,24,25,26)
• InChIKey: GHLLMQLARJYDPL-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 181.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.74
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of GHLLMQLARJYDPL-UHFFFAOYSA-N?

The IUPAC name of GHLLMQLARJYDPL-UHFFFAOYSA-N (CID 154975214) is 4-N-[4-(difluoromethoxy)phenyl]-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for GHLLMQLARJYDPL-UHFFFAOYSA-N?

The canonical SMILES for GHLLMQLARJYDPL-UHFFFAOYSA-N is Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)(F)F)cc2)n1.Cc1nc2ccccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.

What is the InChIKey of GHLLMQLARJYDPL-UHFFFAOYSA-N?

The InChIKey is GHLLMQLARJYDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O.C19H16F2N6O/c1-11-24-14-4-2-3-5-15(14)28(11)18-26-16(23)10-17(27-18)25-12-6-8-13(9-7-12)29-19(20,21)22;1-11-23-14-4-2-3-5-15(14)27(11)19-25-16(22)10-17(26-19)24-12-6-8-13(9-7-12)28-18(20)21/h2-10H,1H3,(H3,23,25,26,27);2-10,18H,1H3,(H3,22,24,25,26).

What are the key properties of GHLLMQLARJYDPL-UHFFFAOYSA-N?

GHLLMQLARJYDPL-UHFFFAOYSA-N has a molecular weight of 782.74 g/mol, XLogP of 8.40, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for GHLLMQLARJYDPL-UHFFFAOYSA-N is sourced from PubChem (CID 154975214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154975214 — identifiers, structure, computed properties (public domain)

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