N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine

C12H18N6 — CID 86808956

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCc1n[nH]c(C)c1CNCCNc1ncccn1
InChIInChI=1S/C12H18N6/c1-9-11(10(2)18-17-9)8-13-6-7-16-12-14-4-3-5-15-12/h3-5,13H,6-8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyUEBRQHRRMGIBCM-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.02
Rot. Bonds6

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 86808956) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID86808956
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESCc1n[nH]c(C)c1CNCCNc1ncccn1
InChIInChI=1S/C12H18N6/c1-9-11(10(2)18-17-9)8-13-6-7-16-12-14-4-3-5-15-12/h3-5,13H,6-8H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyUEBRQHRRMGIBCM-UHFFFAOYSA-N
XLogP1.02
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine (CID 86808956) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine is Cc1n[nH]c(C)c1CNCCNc1ncccn1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is UEBRQHRRMGIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-9-11(10(2)18-17-9)8-13-6-7-16-12-14-4-3-5-15-12/h3-5,13H,6-8H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 246.32 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 86808956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).