[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C22H20N4O4 — CID 133301707

IUPAC[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Oc2ccc(C(=O)N3CCCC3)cc2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H20N4O4/c1-15-13-20(24-21(23-15)17-5-4-6-18(14-17)26(28)29)30-19-9-7-16(8-10-19)22(27)25-11-2-3-12-25/h4-10,13-14H,2-3,11-12H2,1H3
InChIKeyWDXBMQYOWZELGR-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.39
Rot. Bonds5

About [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133301707) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID133301707
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(Oc2ccc(C(=O)N3CCCC3)cc2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H20N4O4/c1-15-13-20(24-21(23-15)17-5-4-6-18(14-17)26(28)29)30-19-9-7-16(8-10-19)22(27)25-11-2-3-12-25/h4-10,13-14H,2-3,11-12H2,1H3
InChIKeyWDXBMQYOWZELGR-UHFFFAOYSA-N
XLogP4.39
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyquinoline
CID 133305837
azepan-1-yl-[4-(2-chloro-4-nitrophenoxy)phenyl]methanone
CID 1313575
4-(4-cyclohexyloxypiperidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133278366
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
6-[4-(pyrrolidine-1-carbonyl)phenoxy]pyridine-2-carbonitrile
CID 133392332
2,2,2-trifluoro-1-[4-[[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 133346925
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
4-(2-cyclobutylpyrrolidin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 133301674
4-(4-cyclopentylpiperazin-1-yl)-6-methyl-2-(3-nitrophenyl)pyrimidine
CID 55827189
(4-methoxyphenyl)-[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]methanone
CID 83275123

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 133301707) is [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is Cc1cc(Oc2ccc(C(=O)N3CCCC3)cc2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WDXBMQYOWZELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-15-13-20(24-21(23-15)17-5-4-6-18(14-17)26(28)29)30-19-9-7-16(8-10-19)22(27)25-11-2-3-12-25/h4-10,13-14H,2-3,11-12H2,1H3.
What are the key properties of [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133301707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).