2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C21H25BrF3N5O2 — CID 25176279

IUPAC2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cc4c(cc3Br)OC(F)(F)O4)ncc2F)CC1(C)C
InChIInChI=1S/C21H25BrF3N5O2/c1-19(2)8-11(9-20(3,4)30(19)5)27-17-13(23)10-26-18(29-17)28-14-7-16-15(6-12(14)22)31-21(24,25)32-16/h6-7,10-11H,8-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyBKMZXWDITYUCMD-UHFFFAOYSA-N
MW516.36 g/mol
LogP5.51
Rot. Bonds4

About 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 25176279) has the molecular formula C21H25BrF3N5O2 and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID25176279
Molecular FormulaC21H25BrF3N5O2
Molecular Weight516.36 g/mol
Exact Mass515.11
IUPAC Name2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3cc4c(cc3Br)OC(F)(F)O4)ncc2F)CC1(C)C
InChIInChI=1S/C21H25BrF3N5O2/c1-19(2)8-11(9-20(3,4)30(19)5)27-17-13(23)10-26-18(29-17)28-14-7-16-15(6-12(14)22)31-21(24,25)32-16/h6-7,10-11H,8-9H2,1-5H3,(H2,26,27,28,29)
InChIKeyBKMZXWDITYUCMD-UHFFFAOYSA-N
XLogP5.51
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.36
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

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CID 68665924
2-N-[3,5-bis(2-methoxyethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
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5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-2-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)pyrimidine-2,4-diamine
CID 87535344
5-fluoro-2-N-[4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
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5-fluoro-2-N-(4-fluoro-3-pyridin-4-ylphenyl)-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
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2-N-[4-(4,4-difluoropiperidin-1-yl)-3-fluorophenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
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CID 68665074
2-N-[4-cyclopropyl-2-fluoro-5-(tetrazol-1-yl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 58065790
2-chloro-4-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
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N-[2-cyclopropyl-4-fluoro-5-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-diazenylmethanimidamide
CID 123652717
2-N-[3-(difluoromethoxy)-5-(trifluoromethyl)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 87285927

Frequently Asked Questions

What is the IUPAC name of 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 25176279) is 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3cc4c(cc3Br)OC(F)(F)O4)ncc2F)CC1(C)C.
What is the InChIKey of 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BKMZXWDITYUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF3N5O2/c1-19(2)8-11(9-20(3,4)30(19)5)27-17-13(23)10-26-18(29-17)28-14-7-16-15(6-12(14)22)31-21(24,25)32-16/h6-7,10-11H,8-9H2,1-5H3,(H2,26,27,28,29).
What are the key properties of 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 516.36 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-bromo-2,2-difluoro-1,3-benzodioxol-5-yl)-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25176279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).