5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C24H22F3N7O2 — CID 59353264

IUPAC5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)nc3)c(NCCc3ccncc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N7O2/c1-35-19-10-17(24(25,26)27)9-18(11-19)33-22-30-14-20(16-12-31-23(36-2)32-13-16)21(34-22)29-8-5-15-3-6-28-7-4-15/h3-4,6-7,9-14H,5,8H2,1-2H3,(H2,29,30,33,34)
InChIKeyFWDOHALOHJOGJX-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.76
Rot. Bonds9

About 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 59353264) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID59353264
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(-c3cnc(OC)nc3)c(NCCc3ccncc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N7O2/c1-35-19-10-17(24(25,26)27)9-18(11-19)33-22-30-14-20(16-12-31-23(36-2)32-13-16)21(34-22)29-8-5-15-3-6-28-7-4-15/h3-4,6-7,9-14H,5,8H2,1-2H3,(H2,29,30,33,34)
InChIKeyFWDOHALOHJOGJX-UHFFFAOYSA-N
XLogP4.76
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 59353264) is 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(-c3cnc(OC)nc3)c(NCCc3ccncc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is FWDOHALOHJOGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-35-19-10-17(24(25,26)27)9-18(11-19)33-22-30-14-20(16-12-31-23(36-2)32-13-16)21(34-22)29-8-5-15-3-6-28-7-4-15/h3-4,6-7,9-14H,5,8H2,1-2H3,(H2,29,30,33,34).
What are the key properties of 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?
5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 497.48 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxypyrimidin-5-yl)-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59353264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).