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2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide

C23H28F2N4O3 — CID 155743686

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
SMILESCc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc(C(F)F)c2C)n1
InChIInChI=1S/C23H28F2N4O3/c1-13-15(5-4-6-16(13)20(24)25)12-26-21-19(22-31-9-10-32-22)17(27-14(2)28-21)11-18(30)29-23(3)7-8-23/h4-6,20,22H,7-12H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyBEMXUWKNPIKTRR-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.90
Rot. Bonds8

About 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide

2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide (PubChem CID 155743686) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide.

Molecular Properties

Compound Name2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
PubChem CID155743686
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
SMILESCc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc(C(F)F)c2C)n1
InChIInChI=1S/C23H28F2N4O3/c1-13-15(5-4-6-16(13)20(24)25)12-26-21-19(22-31-9-10-32-22)17(27-14(2)28-21)11-18(30)29-23(3)7-8-23/h4-6,20,22H,7-12H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyBEMXUWKNPIKTRR-UHFFFAOYSA-N
XLogP3.90
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?
The IUPAC name of 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide (CID 155743686) is 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide.
What is the SMILES notation for 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?
The canonical SMILES for 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide is Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc(C(F)F)c2C)n1.
What is the InChIKey of 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?
The InChIKey is BEMXUWKNPIKTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3/c1-13-15(5-4-6-16(13)20(24)25)12-26-21-19(22-31-9-10-32-22)17(27-14(2)28-21)11-18(30)29-23(3)7-8-23/h4-6,20,22H,7-12H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide?
2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide has a molecular weight of 446.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide is sourced from PubChem (CID 155743686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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