2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide

C23H27F3N4O4 — CID 155743801

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(NCc2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C23H27F3N4O4/c1-12-14(4-3-5-17(12)23(24,25)26)11-27-21-20(22-33-6-7-34-22)18(28-13(2)29-21)10-19(32)30-15-8-16(31)9-15/h3-5,15-16,22,31H,6-11H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeySDZLXELHPONTGW-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.95
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 155743801) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
PubChem CID155743801
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide
SMILESCc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(NCc2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C23H27F3N4O4/c1-12-14(4-3-5-17(12)23(24,25)26)11-27-21-20(22-33-6-7-34-22)18(28-13(2)29-21)10-19(32)30-15-8-16(31)9-15/h3-5,15-16,22,31H,6-11H2,1-2H3,(H,30,32)(H,27,28,29)
InChIKeySDZLXELHPONTGW-UHFFFAOYSA-N
XLogP2.95
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[3-(difluoromethyl)-2-methylphenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide
CID 155743686
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 138750721
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylamino]pyrimidin-4-yl]acetic acid
CID 175275034
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175274961
2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane
CID 155743663
N-cyclohexyl-2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]acetamide
CID 138751095
2-[6-[[(R)-cyclopropyl-[2-methyl-3-(trifluoromethyl)phenyl]methyl]amino]-5-(1,3-dioxan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 175275130
2-[6-[2-[3-(1,1-difluoroethyl)-2-fluorophenyl]hydrazinyl]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(3-fluorobut-3-enyl)acetamide
CID 170062115
2-[6-[1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
CID 155431534
methyl 2-[6-[[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetate
CID 155743903
N-[[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]methyl]-5-(1,3-dioxolan-2-yl)-6-(1-fluoroethyl)-2-methylpyrimidin-4-amine
CID 170061690
2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165398624

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide (CID 155743801) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide is Cc1nc(CC(=O)NC2CC(O)C2)c(C2OCCO2)c(NCc2cccc(C(F)(F)F)c2C)n1.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is SDZLXELHPONTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-12-14(4-3-5-17(12)23(24,25)26)11-27-21-20(22-33-6-7-34-22)18(28-13(2)29-21)10-19(32)30-15-8-16(31)9-15/h3-5,15-16,22,31H,6-11H2,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide?
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 480.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 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-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 155743801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).