N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

C20H27N7O3 — CID 23490582

IUPACN-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H27N7O3/c28-27(29)18-19(21-6-7-24-12-14-30-15-13-24)22-16-23-20(18)26-10-8-25(9-11-26)17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,21,22,23)
InChIKeyAHSWXRGNIRKOMM-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.46
Rot. Bonds7

About N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine

N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 23490582) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID23490582
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H27N7O3/c28-27(29)18-19(21-6-7-24-12-14-30-15-13-24)22-16-23-20(18)26-10-8-25(9-11-26)17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,21,22,23)
InChIKeyAHSWXRGNIRKOMM-UHFFFAOYSA-N
XLogP1.46
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 22526197
6-morpholin-4-yl-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23489505
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-morpholin-4-yl-5-nitro-N-propylpyrimidin-4-amine
CID 23487272
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249
6-imidazol-1-yl-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22538786
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine (CID 23490582) is N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCN2CCOCC2)ncnc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is AHSWXRGNIRKOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c28-27(29)18-19(21-6-7-24-12-14-30-15-13-24)22-16-23-20(18)26-10-8-25(9-11-26)17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H,21,22,23).
What are the key properties of N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine?
N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 413.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 23490582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).