4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C21H28F2N6O2 — CID 68853472

IUPAC4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCC(C)(C)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H28F2N6O2/c1-21(2,3)28-8-4-5-15(13-28)11-24-19-18(29(30)31)12-26-20(27-19)25-10-14-6-7-16(22)17(23)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyCCAOSXAPZZPMBM-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.20
Rot. Bonds7

About 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68853472) has the molecular formula C21H28F2N6O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68853472
Molecular FormulaC21H28F2N6O2
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCC(C)(C)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C21H28F2N6O2/c1-21(2,3)28-8-4-5-15(13-28)11-24-19-18(29(30)31)12-26-20(27-19)25-10-14-6-7-16(22)17(23)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,24,25,26,27)
InChIKeyCCAOSXAPZZPMBM-UHFFFAOYSA-N
XLogP4.20
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 68853472) is 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is CC(C)(C)N1CCCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is CCAOSXAPZZPMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N6O2/c1-21(2,3)28-8-4-5-15(13-28)11-24-19-18(29(30)31)12-26-20(27-19)25-10-14-6-7-16(22)17(23)9-14/h6-7,9,12,15H,4-5,8,10-11,13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 434.49 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-tert-butylpiperidin-3-yl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68853472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).