[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride

C24H34Cl2N4O2 — CID 14201458

IUPAC[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3ncccn23)cc1.Cl.Cl
InChIInChI=1S/C24H32N4O2.2ClH/c1-3-5-14-27(15-6-4-2)16-8-18-30-21-11-9-20(10-12-21)23(29)22-19-26-24-25-13-7-17-28(22)24;;/h7,9-13,17,19H,3-6,8,14-16,18H2,1-2H3;2*1H
InChIKeyKJIAKRDSWHDTIL-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.47
Rot. Bonds13

About [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride

[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride (PubChem CID 14201458) has the molecular formula C24H34Cl2N4O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride
PubChem CID14201458
Molecular FormulaC24H34Cl2N4O2
Molecular Weight481.47 g/mol
Exact Mass480.21
IUPAC Name[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3ncccn23)cc1.Cl.Cl
InChIInChI=1S/C24H32N4O2.2ClH/c1-3-5-14-27(15-6-4-2)16-8-18-30-21-11-9-20(10-12-21)23(29)22-19-26-24-25-13-7-17-28(22)24;;/h7,9-13,17,19H,3-6,8,14-16,18H2,1-2H3;2*1H
InChIKeyKJIAKRDSWHDTIL-UHFFFAOYSA-N
XLogP5.47
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride (CID 14201458) is [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride is CCCCN(CCCC)CCCOc1ccc(C(=O)c2cnc3ncccn23)cc1.Cl.Cl.
What is the InChIKey of [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride?
The InChIKey is KJIAKRDSWHDTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.2ClH/c1-3-5-14-27(15-6-4-2)16-8-18-30-21-11-9-20(10-12-21)23(29)22-19-26-24-25-13-7-17-28(22)24;;/h7,9-13,17,19H,3-6,8,14-16,18H2,1-2H3;2*1H.
What are the key properties of [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride?
[4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride has a molecular weight of 481.47 g/mol, XLogP of 5.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dibutylamino)propoxy]phenyl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 14201458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).