4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide

C21H18F3N5O3 — CID 155673571

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Nc1ncc(C(N)=O)c(N2Cc3ccccc3C2)n1
InChIInChI=1S/C21H18F3N5O3/c1-31-17-8-14(32-21(22,23)24)6-7-16(17)27-20-26-9-15(18(25)30)19(28-20)29-10-12-4-2-3-5-13(12)11-29/h2-9H,10-11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyKFLISGFYXMJAHM-UHFFFAOYSA-N
MW445.40 g/mol
LogP3.75
Rot. Bonds6

About 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide

4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 155673571) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide
PubChem CID155673571
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Nc1ncc(C(N)=O)c(N2Cc3ccccc3C2)n1
InChIInChI=1S/C21H18F3N5O3/c1-31-17-8-14(32-21(22,23)24)6-7-16(17)27-20-26-9-15(18(25)30)19(28-20)29-10-12-4-2-3-5-13(12)11-29/h2-9H,10-11H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyKFLISGFYXMJAHM-UHFFFAOYSA-N
XLogP3.75
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide (CID 155673571) is 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide is COc1cc(OC(F)(F)F)ccc1Nc1ncc(C(N)=O)c(N2Cc3ccccc3C2)n1.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide?
The InChIKey is KFLISGFYXMJAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-31-17-8-14(32-21(22,23)24)6-7-16(17)27-20-26-9-15(18(25)30)19(28-20)29-10-12-4-2-3-5-13(12)11-29/h2-9H,10-11H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide?
4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-[2-methoxy-4-(trifluoromethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155673571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).