(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H22N8O5 — CID 122350545

IUPAC(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc(C)n2)c1
InChIInChI=1S/C22H22N8O5/c1-14-3-4-23-19(9-14)26-20-13-21(25-15(2)24-20)27-5-7-28(8-6-27)22(31)16-10-17(29(32)33)12-18(11-16)30(34)35/h3-4,9-13H,5-8H2,1-2H3,(H,23,24,25,26)
InChIKeyOWQMZBQSEKOKOF-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.01
Rot. Bonds6

About (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122350545) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122350545
Molecular FormulaC22H22N8O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc(C)n2)c1
InChIInChI=1S/C22H22N8O5/c1-14-3-4-23-19(9-14)26-20-13-21(25-15(2)24-20)27-5-7-28(8-6-27)22(31)16-10-17(29(32)33)12-18(11-16)30(34)35/h3-4,9-13H,5-8H2,1-2H3,(H,23,24,25,26)
InChIKeyOWQMZBQSEKOKOF-UHFFFAOYSA-N
XLogP3.01
TPSA160.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

(4-iodophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350540
(4-chlorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350169
(3,4-difluorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350288
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 122350293
2-methyl-N-(4-methyl-2-pyridinyl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122350552
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122350426
cyclopropyl-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350203
(2-bromophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350536
[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 122350380
1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122350326
(3-methoxy-1-methylpyrazol-4-yl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350346
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349528

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122350545) is (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccnc(Nc2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nc(C)n2)c1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is OWQMZBQSEKOKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O5/c1-14-3-4-23-19(9-14)26-20-13-21(25-15(2)24-20)27-5-7-28(8-6-27)22(31)16-10-17(29(32)33)12-18(11-16)30(34)35/h3-4,9-13H,5-8H2,1-2H3,(H,23,24,25,26).
What are the key properties of (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 478.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122350545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).