4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C26H23F2N3O4 — CID 151395892

IUPAC4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(F)F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H23F2N3O4/c1-2-34-23-13-18(7-8-20(23)25(32)33)21-14-24(31-15-30-21)29-10-9-19-11-16-5-3-4-6-17(16)12-22(19)35-26(27)28/h3-8,11-15,26H,2,9-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOVLBGQLKIXBXQQ-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.65
Rot. Bonds10

About 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 151395892) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID151395892
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(F)F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H23F2N3O4/c1-2-34-23-13-18(7-8-20(23)25(32)33)21-14-24(31-15-30-21)29-10-9-19-11-16-5-3-4-6-17(16)12-22(19)35-26(27)28/h3-8,11-15,26H,2,9-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyOVLBGQLKIXBXQQ-UHFFFAOYSA-N
XLogP5.65
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 151395892) is 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCc3cc4ccccc4cc3OC(F)F)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is OVLBGQLKIXBXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-2-34-23-13-18(7-8-20(23)25(32)33)21-14-24(31-15-30-21)29-10-9-19-11-16-5-3-4-6-17(16)12-22(19)35-26(27)28/h3-8,11-15,26H,2,9-10H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 479.48 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[3-(difluoromethoxy)naphthalen-2-yl]ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 151395892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).