5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine

C30H30N18 — CID 139175270

IUPAC5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine
SMILESNc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1.Nc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1
InChIInChI=1S/2C15H15N9/c2*16-15-14(24-9-3-6-19-24)12(10-22-7-1-4-17-22)20-13(21-15)11-23-8-2-5-18-23/h2*1-9H,10-11H2,(H2,16,20,21)
InChIKeyVXTIYBGGYWIQKI-UHFFFAOYSA-N
MW642.70 g/mol
LogP1.47
Rot. Bonds10

About 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine

5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine (PubChem CID 139175270) has the molecular formula C30H30N18 and a molecular weight of 642.70 g/mol. Its IUPAC name is 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine
PubChem CID139175270
Molecular FormulaC30H30N18
Molecular Weight642.70 g/mol
Exact Mass642.29
IUPAC Name5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine
SMILESNc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1.Nc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1
InChIInChI=1S/2C15H15N9/c2*16-15-14(24-9-3-6-19-24)12(10-22-7-1-4-17-22)20-13(21-15)11-23-8-2-5-18-23/h2*1-9H,10-11H2,(H2,16,20,21)
InChIKeyVXTIYBGGYWIQKI-UHFFFAOYSA-N
XLogP1.47
TPSA210.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine (CID 139175270) is 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine is Nc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1.Nc1nc(Cn2cccn2)nc(Cn2cccn2)c1-n1cccn1.
What is the InChIKey of 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine?
The InChIKey is VXTIYBGGYWIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N9/c2*16-15-14(24-9-3-6-19-24)12(10-22-7-1-4-17-22)20-13(21-15)11-23-8-2-5-18-23/h2*1-9H,10-11H2,(H2,16,20,21).
What are the key properties of 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine?
5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine has a molecular weight of 642.70 g/mol, XLogP of 1.47, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrazol-1-yl-2,6-bis(pyrazol-1-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 139175270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).