1-pyrimidin-4-ylpyrrolidine-3,4-diamine

C8H13N5 — CID 90427993

IUPAC1-pyrimidin-4-ylpyrrolidine-3,4-diamine
SMILESNC1CN(c2ccncn2)CC1N
InChIInChI=1S/C8H13N5/c9-6-3-13(4-7(6)10)8-1-2-11-5-12-8/h1-2,5-7H,3-4,9-10H2
InChIKeyDXJZJPHLGBTFNN-UHFFFAOYSA-N
MW179.23 g/mol
LogP-1.05
Rot. Bonds1

About 1-pyrimidin-4-ylpyrrolidine-3,4-diamine

1-pyrimidin-4-ylpyrrolidine-3,4-diamine (PubChem CID 90427993) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 1-pyrimidin-4-ylpyrrolidine-3,4-diamine.

Molecular Properties

Compound Name1-pyrimidin-4-ylpyrrolidine-3,4-diamine
PubChem CID90427993
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name1-pyrimidin-4-ylpyrrolidine-3,4-diamine
SMILESNC1CN(c2ccncn2)CC1N
InChIInChI=1S/C8H13N5/c9-6-3-13(4-7(6)10)8-1-2-11-5-12-8/h1-2,5-7H,3-4,9-10H2
InChIKeyDXJZJPHLGBTFNN-UHFFFAOYSA-N
XLogP-1.05
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-4-ylpyrrolidine-3,4-diamine?
The IUPAC name of 1-pyrimidin-4-ylpyrrolidine-3,4-diamine (CID 90427993) is 1-pyrimidin-4-ylpyrrolidine-3,4-diamine.
What is the SMILES notation for 1-pyrimidin-4-ylpyrrolidine-3,4-diamine?
The canonical SMILES for 1-pyrimidin-4-ylpyrrolidine-3,4-diamine is NC1CN(c2ccncn2)CC1N.
What is the InChIKey of 1-pyrimidin-4-ylpyrrolidine-3,4-diamine?
The InChIKey is DXJZJPHLGBTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c9-6-3-13(4-7(6)10)8-1-2-11-5-12-8/h1-2,5-7H,3-4,9-10H2.
What are the key properties of 1-pyrimidin-4-ylpyrrolidine-3,4-diamine?
1-pyrimidin-4-ylpyrrolidine-3,4-diamine has a molecular weight of 179.23 g/mol, XLogP of -1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-4-ylpyrrolidine-3,4-diamine is sourced from PubChem (CID 90427993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).