tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate

C25H25FN6O5 — CID 66970493

IUPACtert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C25H25FN6O5/c1-25(2,3)37-24(34)30-18-9-8-14(26)12-19(18)29-23-27-13-20(32(35)36)22(31-23)28-17-10-11-21(33)16-7-5-4-6-15(16)17/h4-9,12-13,17H,10-11H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t17-/m1/s1
InChIKeyWFIXSVCKSWQUIK-QGZVFWFLSA-N
MW508.51 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate

tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate (PubChem CID 66970493) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate
PubChem CID66970493
Molecular FormulaC25H25FN6O5
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Nametert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1
InChIInChI=1S/C25H25FN6O5/c1-25(2,3)37-24(34)30-18-9-8-14(26)12-19(18)29-23-27-13-20(32(35)36)22(31-23)28-17-10-11-21(33)16-7-5-4-6-15(16)17/h4-9,12-13,17H,10-11H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t17-/m1/s1
InChIKeyWFIXSVCKSWQUIK-QGZVFWFLSA-N
XLogP5.74
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate (CID 66970493) is tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1Nc1ncc([N+](=O)[O-])c(N[C@@H]2CCC(=O)c3ccccc32)n1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate?
The InChIKey is WFIXSVCKSWQUIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-25(2,3)37-24(34)30-18-9-8-14(26)12-19(18)29-23-27-13-20(32(35)36)22(31-23)28-17-10-11-21(33)16-7-5-4-6-15(16)17/h4-9,12-13,17H,10-11H2,1-3H3,(H,30,34)(H2,27,28,29,31)/t17-/m1/s1.
What are the key properties of tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate?
tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate has a molecular weight of 508.51 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-[[5-nitro-4-[[(1R)-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]amino]pyrimidin-2-yl]amino]phenyl]carbamate is sourced from PubChem (CID 66970493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).