tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate

C24H31BrF2N4O4 — CID 69352894

IUPACtert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)n1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C24H31BrF2N4O4/c1-14(2)31-21(32)19(25)20(34-13-15-6-7-16(26)12-18(15)27)29-22(31)28-17-8-10-30(11-9-17)23(33)35-24(3,4)5/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,29)
InChIKeyPKIHVADBZQXQMG-UHFFFAOYSA-N
MW557.44 g/mol
LogP5.26
Rot. Bonds6

About tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 69352894) has the molecular formula C24H31BrF2N4O4 and a molecular weight of 557.44 g/mol. Its IUPAC name is tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID69352894
Molecular FormulaC24H31BrF2N4O4
Molecular Weight557.44 g/mol
Exact Mass556.15
IUPAC Nametert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)n1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C24H31BrF2N4O4/c1-14(2)31-21(32)19(25)20(34-13-15-6-7-16(26)12-18(15)27)29-22(31)28-17-8-10-30(11-9-17)23(33)35-24(3,4)5/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,29)
InChIKeyPKIHVADBZQXQMG-UHFFFAOYSA-N
XLogP5.26
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-[1-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]acetamide
CID 87799695
(2R)-2-amino-2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanamide
CID 69353223
N-[2-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]methanesulfonamide
CID 11547767
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-morpholin-4-yl-3-propan-2-ylpyrimidin-4-one
CID 69367641
5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-propan-2-ylpyrimidin-4-one
CID 73041882
tert-butyl 4-[1-[(2,4-difluorophenyl)methoxy]pyrazol-3-yl]piperidine-1-carboxylate
CID 164914492
[2-[[(3S)-1-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]pyrrolidin-3-yl]amino]-2-oxoethyl] acetate
CID 69367505
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 169090339
3-[3,5-bis(2-hydroxypropan-2-yl)phenyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
CID 21089160
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 69352894) is tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)n1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is PKIHVADBZQXQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrF2N4O4/c1-14(2)31-21(32)19(25)20(34-13-15-6-7-16(26)12-18(15)27)29-22(31)28-17-8-10-30(11-9-17)23(33)35-24(3,4)5/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,29).
What are the key properties of tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 557.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69352894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).