6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C22H23N5O3 — CID 71845619

IUPAC6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(N(Cc2cccnc2)CC2CCCO2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H23N5O3/c1-16-11-21(25-22(24-16)18-6-2-7-19(12-18)27(28)29)26(15-20-8-4-10-30-20)14-17-5-3-9-23-13-17/h2-3,5-7,9,11-13,20H,4,8,10,14-15H2,1H3
InChIKeyGJQFBHSCYYQEBB-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.94
Rot. Bonds7

About 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 71845619) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
PubChem CID71845619
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(N(Cc2cccnc2)CC2CCCO2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H23N5O3/c1-16-11-21(25-22(24-16)18-6-2-7-19(12-18)27(28)29)26(15-20-8-4-10-30-20)14-17-5-3-9-23-13-17/h2-3,5-7,9,11-13,20H,4,8,10,14-15H2,1H3
InChIKeyGJQFBHSCYYQEBB-UHFFFAOYSA-N
XLogP3.94
TPSA94.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-nitro-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)aniline
CID 71845616
N-benzyl-6-methyl-N-(oxolan-2-ylmethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 71845614
N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
CID 133307674
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
3-(3-nitrophenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 99964177
N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
N-(cyclobutylmethyl)-3-(4,6-dimethylpyrimidin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 125168586
2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
CID 67456210
2-(3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 1318726
1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 75398105
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 71845619) is 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is Cc1cc(N(Cc2cccnc2)CC2CCCO2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is GJQFBHSCYYQEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-16-11-21(25-22(24-16)18-6-2-7-19(12-18)27(28)29)26(15-20-8-4-10-30-20)14-17-5-3-9-23-13-17/h2-3,5-7,9,11-13,20H,4,8,10,14-15H2,1H3.
What are the key properties of 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?
6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 405.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 71845619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).