1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine

C20H25N5 — CID 46993388

IUPAC1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
SMILESCc1cccc(-c2ncc(CNCc3cc(C(C)(C)C)n[nH]3)cn2)c1
InChIInChI=1S/C20H25N5/c1-14-6-5-7-16(8-14)19-22-11-15(12-23-19)10-21-13-17-9-18(25-24-17)20(2,3)4/h5-9,11-12,21H,10,13H2,1-4H3,(H,24,25)
InChIKeyZSGJEULLGDPIQA-UHFFFAOYSA-N
MW335.46 g/mol
LogP3.76
Rot. Bonds5

About 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine

1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine (PubChem CID 46993388) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
PubChem CID46993388
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC Name1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine
SMILESCc1cccc(-c2ncc(CNCc3cc(C(C)(C)C)n[nH]3)cn2)c1
InChIInChI=1S/C20H25N5/c1-14-6-5-7-16(8-14)19-22-11-15(12-23-19)10-21-13-17-9-18(25-24-17)20(2,3)4/h5-9,11-12,21H,10,13H2,1-4H3,(H,24,25)
InChIKeyZSGJEULLGDPIQA-UHFFFAOYSA-N
XLogP3.76
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The IUPAC name of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine (CID 46993388) is 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The canonical SMILES for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine is Cc1cccc(-c2ncc(CNCc3cc(C(C)(C)C)n[nH]3)cn2)c1.
What is the InChIKey of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
The InChIKey is ZSGJEULLGDPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c1-14-6-5-7-16(8-14)19-22-11-15(12-23-19)10-21-13-17-9-18(25-24-17)20(2,3)4/h5-9,11-12,21H,10,13H2,1-4H3,(H,24,25).
What are the key properties of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine?
1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine has a molecular weight of 335.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]methanamine is sourced from PubChem (CID 46993388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).