5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine

C24H27N7O2 — CID 23490429

IUPAC5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N7O2/c32-31(33)22-23(29-15-11-27(12-16-29)20-7-3-1-4-8-20)25-19-26-24(22)30-17-13-28(14-18-30)21-9-5-2-6-10-21/h1-10,19H,11-18H2
InChIKeyMAKCSZJBNCYVPN-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.04
Rot. Bonds5

About 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine

5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine (PubChem CID 23490429) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
PubChem CID23490429
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N7O2/c32-31(33)22-23(29-15-11-27(12-16-29)20-7-3-1-4-8-20)25-19-26-24(22)30-17-13-28(14-18-30)21-9-5-2-6-10-21/h1-10,19H,11-18H2
InChIKeyMAKCSZJBNCYVPN-UHFFFAOYSA-N
XLogP3.04
TPSA81.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.04
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-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
4-(4-benzhydrylpiperazin-1-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 23491654
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484152
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23480795
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490582
N-(1-methoxypropan-2-yl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490587
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine (CID 23490429) is 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine is O=[N+]([O-])c1c(N2CCN(c3ccccc3)CC2)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine?
The InChIKey is MAKCSZJBNCYVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c32-31(33)22-23(29-15-11-27(12-16-29)20-7-3-1-4-8-20)25-19-26-24(22)30-17-13-28(14-18-30)21-9-5-2-6-10-21/h1-10,19H,11-18H2.
What are the key properties of 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine?
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine has a molecular weight of 445.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 23490429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).