2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine

C26H29ClN12O4 — CID 158132281

IUPAC2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1cnc(Cl)nc1.O=[N+]([O-])c1cnc(N2CCN(c3ccncc3)CC2)nc1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C13H14N6O2.C9H13N3.C4H2ClN3O2/c20-19(21)12-9-15-13(16-10-12)18-7-5-17(6-8-18)11-1-3-14-4-2-11;1-3-10-4-2-9(1)12-7-5-11-6-8-12;5-4-6-1-3(2-7-4)8(9)10/h1-4,9-10H,5-8H2;1-4,11H,5-8H2;1-2H
InChIKeyFSXRRNYTMCBMLR-UHFFFAOYSA-N
MW609.05 g/mol
LogP2.64
Rot. Bonds5

About 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine

2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine (PubChem CID 158132281) has the molecular formula C26H29ClN12O4 and a molecular weight of 609.05 g/mol. Its IUPAC name is 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine
PubChem CID158132281
Molecular FormulaC26H29ClN12O4
Molecular Weight609.05 g/mol
Exact Mass608.21
IUPAC Name2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1cnc(Cl)nc1.O=[N+]([O-])c1cnc(N2CCN(c3ccncc3)CC2)nc1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C13H14N6O2.C9H13N3.C4H2ClN3O2/c20-19(21)12-9-15-13(16-10-12)18-7-5-17(6-8-18)11-1-3-14-4-2-11;1-3-10-4-2-9(1)12-7-5-11-6-8-12;5-4-6-1-3(2-7-4)8(9)10/h1-4,9-10H,5-8H2;1-4,11H,5-8H2;1-2H
InChIKeyFSXRRNYTMCBMLR-UHFFFAOYSA-N
XLogP2.64
TPSA185.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

5-nitro-N-2-pyridinyl-4,6-pyrimidinediamine
CID 2960581
4-(Cyclopentylamino)-2-[(pyridin-4-yl)amino]-5-nitropyrimidine
CID 52949450
4,6-bis(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 44390798
2-[4-(5-Nitropyridin-2-yl)piperazin-1-yl]pyrimidine
CID 2848745
2-Amino-5-nitropyrimidine: 2-amino-3-nitropyridine
CID 86215059
2-N-(3-fluoro-4-piperazin-1-ylphenyl)-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67995276
2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67995277
2-N-[2-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67997024
2-N-(3-fluoropiperazin-1-yl)-6-N-methyl-3-nitro-2-N-phenyl-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 67997265
2-N-[4-(3-fluoropiperidin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 141616995
2-N-[4-(3-fluoropiperazin-1-yl)phenyl]-6-N-methyl-3-nitro-6-N-pyridin-4-ylpyridine-2,6-diamine
CID 141617000
1-(5-Nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156566091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine?
The IUPAC name of 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine (CID 158132281) is 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine.
What is the SMILES notation for 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine?
The canonical SMILES for 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine is O=[N+]([O-])c1cnc(Cl)nc1.O=[N+]([O-])c1cnc(N2CCN(c3ccncc3)CC2)nc1.c1cc(N2CCNCC2)ccn1.
What is the InChIKey of 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine?
The InChIKey is FSXRRNYTMCBMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2.C9H13N3.C4H2ClN3O2/c20-19(21)12-9-15-13(16-10-12)18-7-5-17(6-8-18)11-1-3-14-4-2-11;1-3-10-4-2-9(1)12-7-5-11-6-8-12;5-4-6-1-3(2-7-4)8(9)10/h1-4,9-10H,5-8H2;1-4,11H,5-8H2;1-2H.
What are the key properties of 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine?
2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine has a molecular weight of 609.05 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyrimidine;5-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine;1-pyridin-4-ylpiperazine is sourced from PubChem (CID 158132281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).