6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

C20H21FN6O2S — CID 22538518

IUPAC6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN6O2S/c21-15-3-5-16(6-4-15)25-9-11-26(12-10-25)20-18(27(28)29)19(23-14-24-20)22-8-7-17-2-1-13-30-17/h1-6,13-14H,7-12H2,(H,22,23,24)
InChIKeyMBWCCUQVRBCABT-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.57
Rot. Bonds7

About 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (PubChem CID 22538518) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
PubChem CID22538518
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN6O2S/c21-15-3-5-16(6-4-15)25-9-11-26(12-10-25)20-18(27(28)29)19(23-14-24-20)22-8-7-17-2-1-13-30-17/h1-6,13-14H,7-12H2,(H,22,23,24)
InChIKeyMBWCCUQVRBCABT-UHFFFAOYSA-N
XLogP3.57
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.57
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

6-(azepan-1-yl)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23489869
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
4-N-(2-fluorophenyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22527780
N-[(4-fluorophenyl)methyl]-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490942
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 23494713
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
N-(1-adamantyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22525822
N-(2-bromophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22532219
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532903
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (CID 22538518) is 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCc2cccs2)ncnc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The InChIKey is MBWCCUQVRBCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c21-15-3-5-16(6-4-15)25-9-11-26(12-10-25)20-18(27(28)29)19(23-14-24-20)22-8-7-17-2-1-13-30-17/h1-6,13-14H,7-12H2,(H,22,23,24).
What are the key properties of 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine has a molecular weight of 428.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 22538518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).