2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine

C21H16F6N6OS — CID 59705078

IUPAC2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
SMILESCCCOc1nc(Nc2cc(C)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C21H16F6N6OS/c1-3-6-34-18-12(20(22,23)24)8-28-19(33-18)32-14-7-10(2)30-17-11(14)4-5-13(31-17)15-16(21(25,26)27)35-9-29-15/h4-5,7-9H,3,6H2,1-2H3,(H,28,30,31,32,33)
InChIKeyXWDIWNWEAAHKCU-UHFFFAOYSA-N
MW514.46 g/mol
LogP6.42
Rot. Bonds6

About 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine

2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine (PubChem CID 59705078) has the molecular formula C21H16F6N6OS and a molecular weight of 514.46 g/mol. Its IUPAC name is 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
PubChem CID59705078
Molecular FormulaC21H16F6N6OS
Molecular Weight514.46 g/mol
Exact Mass514.10
IUPAC Name2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine
SMILESCCCOc1nc(Nc2cc(C)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F
InChIInChI=1S/C21H16F6N6OS/c1-3-6-34-18-12(20(22,23)24)8-28-19(33-18)32-14-7-10(2)30-17-11(14)4-5-13(31-17)15-16(21(25,26)27)35-9-29-15/h4-5,7-9H,3,6H2,1-2H3,(H,28,30,31,32,33)
InChIKeyXWDIWNWEAAHKCU-UHFFFAOYSA-N
XLogP6.42
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The IUPAC name of 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine (CID 59705078) is 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine.
What is the SMILES notation for 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The canonical SMILES for 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine is CCCOc1nc(Nc2cc(C)nc3nc(-c4ncsc4C(F)(F)F)ccc23)ncc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
The InChIKey is XWDIWNWEAAHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6OS/c1-3-6-34-18-12(20(22,23)24)8-28-19(33-18)32-14-7-10(2)30-17-11(14)4-5-13(31-17)15-16(21(25,26)27)35-9-29-15/h4-5,7-9H,3,6H2,1-2H3,(H,28,30,31,32,33).
What are the key properties of 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine?
2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine has a molecular weight of 514.46 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-propoxy-5-(trifluoromethyl)pyrimidin-2-yl]-7-[5-(trifluoromethyl)-1,3-thiazol-4-yl]-1,8-naphthyridin-4-amine is sourced from PubChem (CID 59705078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).