2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide

C25H31F3N4O4 — CID 138750675

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide
SMILESCc1nc(CC(=O)NC2CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C25H31F3N4O4/c1-14-18(5-4-6-19(14)25(26,27)28)15(2)29-23-22(24-35-11-12-36-24)20(30-16(3)31-23)13-21(33)32-17-7-9-34-10-8-17/h4-6,15,17,24H,7-13H2,1-3H3,(H,32,33)(H,29,30,31)/t15-/m1/s1
InChIKeyQHYHHVDBTVUXOG-OAHLLOKOSA-N
MW508.54 g/mol
LogP4.17
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide (PubChem CID 138750675) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide
PubChem CID138750675
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide
SMILESCc1nc(CC(=O)NC2CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C25H31F3N4O4/c1-14-18(5-4-6-19(14)25(26,27)28)15(2)29-23-22(24-35-11-12-36-24)20(30-16(3)31-23)13-21(33)32-17-7-9-34-10-8-17/h4-6,15,17,24H,7-13H2,1-3H3,(H,32,33)(H,29,30,31)/t15-/m1/s1
InChIKeyQHYHHVDBTVUXOG-OAHLLOKOSA-N
XLogP4.17
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide (CID 138750675) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide is Cc1nc(CC(=O)NC2CCOCC2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide?
The InChIKey is QHYHHVDBTVUXOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-14-18(5-4-6-19(14)25(26,27)28)15(2)29-23-22(24-35-11-12-36-24)20(30-16(3)31-23)13-21(33)32-17-7-9-34-10-8-17/h4-6,15,17,24H,7-13H2,1-3H3,(H,32,33)(H,29,30,31)/t15-/m1/s1.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide?
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide has a molecular weight of 508.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 138750675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).