N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C20H21N7O2 — CID 23480795

IUPACN-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])n1
InChIInChI=1S/C20H21N7O2/c1-15-6-5-9-17(23-15)24-19-18(27(28)29)20(22-14-21-19)26-12-10-25(11-13-26)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,22,23,24)
InChIKeyNBIMYYHDTPKQCS-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.16
Rot. Bonds5

About N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23480795) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23480795
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC NameN-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])n1
InChIInChI=1S/C20H21N7O2/c1-15-6-5-9-17(23-15)24-19-18(27(28)29)20(22-14-21-19)26-12-10-25(11-13-26)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,22,23,24)
InChIKeyNBIMYYHDTPKQCS-UHFFFAOYSA-N
XLogP3.16
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.16
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-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793
N-(5-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490569
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
N-(4-methoxyphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490505
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
N-(3-bromophenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23490559
6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 23490857
6-(2-ethylpiperidin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480806
5-nitro-6-(4-phenylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484152
4-N-cyclopentyl-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480950
6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23490858
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23480795) is N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is Cc1cccc(Nc2ncnc(N3CCN(c4ccccc4)CC3)c2[N+](=O)[O-])n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is NBIMYYHDTPKQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-15-6-5-9-17(23-15)24-19-18(27(28)29)20(22-14-21-19)26-12-10-25(11-13-26)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,21,22,23,24).
What are the key properties of N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 391.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23480795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).