N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine

C16H27N7 — CID 51105276

IUPACN-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCC(C)c1nn(C)c(N(C)C)c1CNCCNc1ncccn1
InChIInChI=1S/C16H27N7/c1-12(2)14-13(15(22(3)4)23(5)21-14)11-17-9-10-20-16-18-7-6-8-19-16/h6-8,12,17H,9-11H2,1-5H3,(H,18,19,20)
InChIKeyBJZSXGYNUPTRTE-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.60
Rot. Bonds8

About N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine

N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 51105276) has the molecular formula C16H27N7 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID51105276
Molecular FormulaC16H27N7
Molecular Weight317.44 g/mol
Exact Mass317.23
IUPAC NameN-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCC(C)c1nn(C)c(N(C)C)c1CNCCNc1ncccn1
InChIInChI=1S/C16H27N7/c1-12(2)14-13(15(22(3)4)23(5)21-14)11-17-9-10-20-16-18-7-6-8-19-16/h6-8,12,17H,9-11H2,1-5H3,(H,18,19,20)
InChIKeyBJZSXGYNUPTRTE-UHFFFAOYSA-N
XLogP1.60
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine (CID 51105276) is N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine is CC(C)c1nn(C)c(N(C)C)c1CNCCNc1ncccn1.
What is the InChIKey of N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is BJZSXGYNUPTRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7/c1-12(2)14-13(15(22(3)4)23(5)21-14)11-17-9-10-20-16-18-7-6-8-19-16/h6-8,12,17H,9-11H2,1-5H3,(H,18,19,20).
What are the key properties of N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 317.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)-1-methyl-3-propan-2-ylpyrazol-4-yl]methyl]-N'-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 51105276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).