2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C25H21F2N3O3 — CID 135381464

IUPAC2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCc1c(CCNc2cc(-c3ccc(C(=O)O)c(OC(F)F)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C25H21F2N3O3/c1-15-16(6-7-17-4-2-3-5-19(15)17)10-11-28-23-13-21(29-14-30-23)18-8-9-20(24(31)32)22(12-18)33-25(26)27/h2-9,12-14,25H,10-11H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyRKKFNFCRPPQVHO-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.56
Rot. Bonds8

About 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381464) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381464
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCc1c(CCNc2cc(-c3ccc(C(=O)O)c(OC(F)F)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C25H21F2N3O3/c1-15-16(6-7-17-4-2-3-5-19(15)17)10-11-28-23-13-21(29-14-30-23)18-8-9-20(24(31)32)22(12-18)33-25(26)27/h2-9,12-14,25H,10-11H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyRKKFNFCRPPQVHO-UHFFFAOYSA-N
XLogP5.56
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

US9670214, Table 16.29
CID 68628582
2-Methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
2-(Cyclopropylmethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294805
2-(2-Fluoroethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294806
2-[(3-Fluorophenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294807
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(pyridin-3-ylmethoxy)benzoic acid
CID 73294968
2-(4-Hydroxybutoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73295316
2-(3-Hydroxypropoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73297063
2-Cyclohexyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73297064
3'-Methyl-4-(2-methylpropoxy)-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylic acid
CID 73297065
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-phenylmethoxybenzoic acid
CID 73297231
2-Cyclopentyloxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307511

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381464) is 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is Cc1c(CCNc2cc(-c3ccc(C(=O)O)c(OC(F)F)c3)ncn2)ccc2ccccc12.
What is the InChIKey of 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is RKKFNFCRPPQVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c1-15-16(6-7-17-4-2-3-5-19(15)17)10-11-28-23-13-21(29-14-30-23)18-8-9-20(24(31)32)22(12-18)33-25(26)27/h2-9,12-14,25H,10-11H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 449.46 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).