4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine

C20H21F2N7O2 — CID 78890425

IUPAC4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCN(Cc3nccn3C(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21F2N7O2/c1-14-11-17(25-19(24-14)15-3-2-4-16(12-15)29(30)31)27-9-7-26(8-10-27)13-18-23-5-6-28(18)20(21)22/h2-6,11-12,20H,7-10,13H2,1H3
InChIKeyHEQNDNVEOBHUNR-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.27
Rot. Bonds6

About 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine

4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine (PubChem CID 78890425) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
PubChem CID78890425
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine
SMILESCc1cc(N2CCN(Cc3nccn3C(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H21F2N7O2/c1-14-11-17(25-19(24-14)15-3-2-4-16(12-15)29(30)31)27-9-7-26(8-10-27)13-18-23-5-6-28(18)20(21)22/h2-6,11-12,20H,7-10,13H2,1H3
InChIKeyHEQNDNVEOBHUNR-UHFFFAOYSA-N
XLogP3.27
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
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

4-(4-but-3-ynylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133305848
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
7-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133301932
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
2-(1H-indol-3-yl)-1-[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 55829289
N-[1-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273099
6-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 133276329
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 71900678
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 78832010
1-(5-chloro-2-methylphenyl)-4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazine
CID 78828337

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine?
The IUPAC name of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine (CID 78890425) is 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine.
What is the SMILES notation for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine?
The canonical SMILES for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine is Cc1cc(N2CCN(Cc3nccn3C(F)F)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine?
The InChIKey is HEQNDNVEOBHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-14-11-17(25-19(24-14)15-3-2-4-16(12-15)29(30)31)27-9-7-26(8-10-27)13-18-23-5-6-28(18)20(21)22/h2-6,11-12,20H,7-10,13H2,1H3.
What are the key properties of 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine?
4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine has a molecular weight of 429.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-6-methyl-2-(3-nitrophenyl)pyrimidine is sourced from PubChem (CID 78890425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).