6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine

C22H20N6O2 — CID 133411695

IUPAC6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCc2cccc(-c3cnn(C)c3)c2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H20N6O2/c1-15-9-21(26-22(25-15)18-7-4-8-20(11-18)28(29)30)23-12-16-5-3-6-17(10-16)19-13-24-27(2)14-19/h3-11,13-14H,12H2,1-2H3,(H,23,25,26)
InChIKeyAMFQGLMSORLMBF-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.37
Rot. Bonds6

About 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine

6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133411695) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133411695
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NCc2cccc(-c3cnn(C)c3)c2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C22H20N6O2/c1-15-9-21(26-22(25-15)18-7-4-8-20(11-18)28(29)30)23-12-16-5-3-6-17(10-16)19-13-24-27(2)14-19/h3-11,13-14H,12H2,1-2H3,(H,23,25,26)
InChIKeyAMFQGLMSORLMBF-UHFFFAOYSA-N
XLogP4.37
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
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

6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
4-methyl-6-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-2-(3-nitrophenyl)pyrimidine
CID 133300618
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
6-chloro-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrazin-2-amine
CID 133411679
5-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-2-amine
CID 133411690

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133411695) is 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NCc2cccc(-c3cnn(C)c3)c2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is AMFQGLMSORLMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-15-9-21(26-22(25-15)18-7-4-8-20(11-18)28(29)30)23-12-16-5-3-6-17(10-16)19-13-24-27(2)14-19/h3-11,13-14H,12H2,1-2H3,(H,23,25,26).
What are the key properties of 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 400.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133411695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).