tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate

C21H20F2N4O2 — CID 129316239

IUPACtert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cc(-c3ccc(F)c(F)c3)ncn2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-21(2,3)29-20(28)27-15-7-5-14(6-8-15)26-19-11-18(24-12-25-19)13-4-9-16(22)17(23)10-13/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyRMCMWDSGVBCCNS-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate

tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate (PubChem CID 129316239) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate
PubChem CID129316239
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Nc2cc(-c3ccc(F)c(F)c3)ncn2)cc1
InChIInChI=1S/C21H20F2N4O2/c1-21(2,3)29-20(28)27-15-7-5-14(6-8-15)26-19-11-18(24-12-25-19)13-4-9-16(22)17(23)10-13/h4-12H,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyRMCMWDSGVBCCNS-UHFFFAOYSA-N
XLogP5.51
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
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3-methyl-N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]butanamide
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tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
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tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
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tert-butyl N-[3-(3-fluoro-4-hydroxyphenyl)phenyl]carbamate
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tert-butyl N-[6-(3,5-dimethylanilino)-3-pyridinyl]carbamate
CID 113017105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate (CID 129316239) is tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Nc2cc(-c3ccc(F)c(F)c3)ncn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate?
The InChIKey is RMCMWDSGVBCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-21(2,3)29-20(28)27-15-7-5-14(6-8-15)26-19-11-18(24-12-25-19)13-4-9-16(22)17(23)10-13/h4-12H,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate?
tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate has a molecular weight of 398.41 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]phenyl]carbamate is sourced from PubChem (CID 129316239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).