3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide

C27H34ClN5O — CID 143864111

IUPAC3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1cnc2nc(-c3ccc(C#N)cc3)c(CCCCl)n2c1
InChIInChI=1S/C27H34ClN5O/c1-19(2)11-14-32(15-12-20(3)4)26(34)23-17-30-27-31-25(22-9-7-21(16-29)8-10-22)24(6-5-13-28)33(27)18-23/h7-10,17-20H,5-6,11-15H2,1-4H3
InChIKeyHTOPUFBELHWOQG-UHFFFAOYSA-N
MW480.06 g/mol
LogP5.97
Rot. Bonds11

About 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide

3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 143864111) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide
PubChem CID143864111
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1cnc2nc(-c3ccc(C#N)cc3)c(CCCCl)n2c1
InChIInChI=1S/C27H34ClN5O/c1-19(2)11-14-32(15-12-20(3)4)26(34)23-17-30-27-31-25(22-9-7-21(16-29)8-10-22)24(6-5-13-28)33(27)18-23/h7-10,17-20H,5-6,11-15H2,1-4H3
InChIKeyHTOPUFBELHWOQG-UHFFFAOYSA-N
XLogP5.97
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide (CID 143864111) is 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1cnc2nc(-c3ccc(C#N)cc3)c(CCCCl)n2c1.
What is the InChIKey of 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is HTOPUFBELHWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-19(2)11-14-32(15-12-20(3)4)26(34)23-17-30-27-31-25(22-9-7-21(16-29)8-10-22)24(6-5-13-28)33(27)18-23/h7-10,17-20H,5-6,11-15H2,1-4H3.
What are the key properties of 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide?
3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 480.06 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-2-(4-cyanophenyl)-N,N-bis(3-methylbutyl)imidazo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 143864111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).