N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine

C22H23ClN8O3 — CID 74225170

IUPACN-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine
SMILESCN(C)/N=C/c1cc(Cl)ccc1Oc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H23ClN8O3/c1-28(2)27-14-16-13-17(23)6-7-18(16)34-22-20(31(32)33)21(25-15-26-22)30-11-9-29(10-12-30)19-5-3-4-8-24-19/h3-8,13-15H,9-12H2,1-2H3/b27-14+
InChIKeyIAUSJVLBRRAHKP-MZJWZYIUSA-N
MW482.93 g/mol
LogP3.45
Rot. Bonds7

About N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine

N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine (PubChem CID 74225170) has the molecular formula C22H23ClN8O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine
PubChem CID74225170
Molecular FormulaC22H23ClN8O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC NameN-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine
SMILESCN(C)/N=C/c1cc(Cl)ccc1Oc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C22H23ClN8O3/c1-28(2)27-14-16-13-17(23)6-7-18(16)34-22-20(31(32)33)21(25-15-26-22)30-11-9-29(10-12-30)19-5-3-4-8-24-19/h3-8,13-15H,9-12H2,1-2H3/b27-14+
InChIKeyIAUSJVLBRRAHKP-MZJWZYIUSA-N
XLogP3.45
TPSA113.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine with MolForge

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Related Compounds

4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-(3-chlorophenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532565
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23491101
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
(E)-[2-[6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-4-yl]oxyphenyl]methylidenehydrazine
CID 74227078
2-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531604
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
4-(2-methylpiperidin-1-yl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23492185
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine (CID 74225170) is N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine is CN(C)/N=C/c1cc(Cl)ccc1Oc1ncnc(N2CCN(c3ccccn3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine?
The InChIKey is IAUSJVLBRRAHKP-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H23ClN8O3/c1-28(2)27-14-16-13-17(23)6-7-18(16)34-22-20(31(32)33)21(25-15-26-22)30-11-9-29(10-12-30)19-5-3-4-8-24-19/h3-8,13-15H,9-12H2,1-2H3/b27-14+.
What are the key properties of N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine?
N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine has a molecular weight of 482.93 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 74225170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).