6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine

C12H16N6O — CID 22543131

IUPAC6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCC2CCCO2)ncnc1-n1ccnc1
InChIInChI=1S/C12H16N6O/c13-10-11(15-6-9-2-1-5-19-9)16-7-17-12(10)18-4-3-14-8-18/h3-4,7-9H,1-2,5-6,13H2,(H,15,16,17)
InChIKeyHBDDFLQRGRDAQU-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.84
Rot. Bonds4

About 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine

6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine (PubChem CID 22543131) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
PubChem CID22543131
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine
SMILESNc1c(NCC2CCCO2)ncnc1-n1ccnc1
InChIInChI=1S/C12H16N6O/c13-10-11(15-6-9-2-1-5-19-9)16-7-17-12(10)18-4-3-14-8-18/h3-4,7-9H,1-2,5-6,13H2,(H,15,16,17)
InChIKeyHBDDFLQRGRDAQU-UHFFFAOYSA-N
XLogP0.84
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine (CID 22543131) is 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine is Nc1c(NCC2CCCO2)ncnc1-n1ccnc1.
What is the InChIKey of 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
The InChIKey is HBDDFLQRGRDAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c13-10-11(15-6-9-2-1-5-19-9)16-7-17-12(10)18-4-3-14-8-18/h3-4,7-9H,1-2,5-6,13H2,(H,15,16,17).
What are the key properties of 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine?
6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine has a molecular weight of 260.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-4-N-(oxolan-2-ylmethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22543131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).