4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine

C26H28N6O2 — CID 3738330

IUPAC4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(N2CC=C(c3ccccc3)CC2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6O2/c33-32(34)24-25(30-13-11-23(12-14-30)22-9-5-2-6-10-22)27-20-28-26(24)31-17-15-29(16-18-31)19-21-7-3-1-4-8-21/h1-11,20H,12-19H2
InChIKeyUZWGVANTJYNAOL-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.00
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine

4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine (PubChem CID 3738330) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
PubChem CID3738330
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
SMILESO=[N+]([O-])c1c(N2CC=C(c3ccccc3)CC2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6O2/c33-32(34)24-25(30-13-11-23(12-14-30)22-9-5-2-6-10-22)27-20-28-26(24)31-17-15-29(16-18-31)19-21-7-3-1-4-8-21/h1-11,20H,12-19H2
InChIKeyUZWGVANTJYNAOL-UHFFFAOYSA-N
XLogP4.00
TPSA78.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289
6-(4-benzylpiperazin-1-yl)-N-methyl-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 3402502
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
6-(4-benzylpiperazin-1-yl)-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 23491204
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
CID 3806170
6-(4-benzylpiperazin-1-yl)-N-(cyclopropylmethyl)-5-nitro-N-propylpyrimidin-4-amine
CID 3747252
6-(4-benzylpiperazin-1-yl)-N-(4-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485015

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine (CID 3738330) is 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine is O=[N+]([O-])c1c(N2CC=C(c3ccccc3)CC2)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine?
The InChIKey is UZWGVANTJYNAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c33-32(34)24-25(30-13-11-23(12-14-30)22-9-5-2-6-10-22)27-20-28-26(24)31-17-15-29(16-18-31)19-21-7-3-1-4-8-21/h1-11,20H,12-19H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine?
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine has a molecular weight of 456.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine is sourced from PubChem (CID 3738330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).