methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H24F3N7O4 — CID 59507581

IUPACmethyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H24F3N7O4/c1-32-19(31)30-4-2-12(3-5-30)34-15-10-14(26-18(27-15)29-6-8-33-9-7-29)13-11-25-17(24)28-16(13)20(21,22)23/h10-12H,2-9H2,1H3,(H2,24,25,28)
InChIKeyKLLASAJTBHNATR-UHFFFAOYSA-N
MW483.45 g/mol
LogP1.98
Rot. Bonds4

About methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59507581) has the molecular formula C20H24F3N7O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59507581
Molecular FormulaC20H24F3N7O4
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Namemethyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H24F3N7O4/c1-32-19(31)30-4-2-12(3-5-30)34-15-10-14(26-18(27-15)29-6-8-33-9-7-29)13-11-25-17(24)28-16(13)20(21,22)23/h10-12H,2-9H2,1H3,(H2,24,25,28)
InChIKeyKLLASAJTBHNATR-UHFFFAOYSA-N
XLogP1.98
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59507581) is methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(-c3cnc(N)nc3C(F)(F)F)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KLLASAJTBHNATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O4/c1-32-19(31)30-4-2-12(3-5-30)34-15-10-14(26-18(27-15)29-6-8-33-9-7-29)13-11-25-17(24)28-16(13)20(21,22)23/h10-12H,2-9H2,1H3,(H2,24,25,28).
What are the key properties of methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 483.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59507581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).