N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C20H19F2N7O2 — CID 3610686

IUPACN-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccc(F)c2F)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H19F2N7O2/c21-15-5-3-4-14(17(15)22)12-24-19-18(29(30)31)20(26-13-25-19)28-10-8-27(9-11-28)16-6-1-2-7-23-16/h1-7,13H,8-12H2,(H,24,25,26)
InChIKeyIHOYRSDQEFNBJC-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.00
Rot. Bonds6

About N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 3610686) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID3610686
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC NameN-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2cccc(F)c2F)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H19F2N7O2/c21-15-5-3-4-14(17(15)22)12-24-19-18(29(30)31)20(26-13-25-19)28-10-8-27(9-11-28)16-6-1-2-7-23-16/h1-7,13H,8-12H2,(H,24,25,26)
InChIKeyIHOYRSDQEFNBJC-UHFFFAOYSA-N
XLogP3.00
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3857484
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3713516
5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 3860991
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
N-[(4-fluorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22538456
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 3610686) is N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCc2cccc(F)c2F)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is IHOYRSDQEFNBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c21-15-5-3-4-14(17(15)22)12-24-19-18(29(30)31)20(26-13-25-19)28-10-8-27(9-11-28)16-6-1-2-7-23-16/h1-7,13H,8-12H2,(H,24,25,26).
What are the key properties of N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 427.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 3610686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).