4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine

C29H37FN8O2 — CID 143195425

IUPAC4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(CC)c3)cc(N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1
InChIInChI=1S/C29H37FN8O2/c1-4-8-34-9-11-37(12-10-34)29-32-26(23-6-7-25(30)22(5-2)18-23)19-27(33-29)35-13-15-36(16-14-35)28-21(3)17-24(20-31-28)38(39)40/h6-7,17-20H,4-5,8-16H2,1-3H3
InChIKeyVGDOHWZUCLKQAT-UHFFFAOYSA-N
MW548.67 g/mol
LogP4.32
Rot. Bonds8

About 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine

4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (PubChem CID 143195425) has the molecular formula C29H37FN8O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
PubChem CID143195425
Molecular FormulaC29H37FN8O2
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine
SMILESCCCN1CCN(c2nc(-c3ccc(F)c(CC)c3)cc(N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1
InChIInChI=1S/C29H37FN8O2/c1-4-8-34-9-11-37(12-10-34)29-32-26(23-6-7-25(30)22(5-2)18-23)19-27(33-29)35-13-15-36(16-14-35)28-21(3)17-24(20-31-28)38(39)40/h6-7,17-20H,4-5,8-16H2,1-3H3
InChIKeyVGDOHWZUCLKQAT-UHFFFAOYSA-N
XLogP4.32
TPSA94.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 54.32
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
Benzyl-methyl-[4-methyl-6-(2-methyl-imidazol-1-yl)-5-nitro-pyrimidin-2-yl]-amine
CID 488920
1-(2,4-Dimethylphenyl)-4-(3-nitropyridin-2-yl)piperazine
CID 4555938
4-methyl-6-(2-methylimidazol-1-yl)-N-(m-tolylmethyl)-5-nitro-pyrimidin-2-amine
CID 16728878
N-[(4-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728881
N-[(3-fluorophenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728882
N-benzyl-4-ethyl-N-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
CID 9798591
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-nitro-5-pyridin-3-ylmethyl-5H-pyrimido[5,4-b]indole
CID 11443942
N'-[4-(2,4-difluorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334998
N'-[4-(4-ethylphenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335001
N'-[5-imidazol-1-yl-4-(4-piperidin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335004
N'-[5-imidazol-1-yl-4-(4-piperazin-1-ylphenyl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18335007

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine (CID 143195425) is 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is CCCN1CCN(c2nc(-c3ccc(F)c(CC)c3)cc(N3CCN(c4ncc([N+](=O)[O-])cc4C)CC3)n2)CC1.
What is the InChIKey of 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
The InChIKey is VGDOHWZUCLKQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN8O2/c1-4-8-34-9-11-37(12-10-34)29-32-26(23-6-7-25(30)22(5-2)18-23)19-27(33-29)35-13-15-36(16-14-35)28-21(3)17-24(20-31-28)38(39)40/h6-7,17-20H,4-5,8-16H2,1-3H3.
What are the key properties of 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine?
4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine has a molecular weight of 548.67 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-4-fluorophenyl)-6-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]-2-(4-propylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 143195425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).