2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine

C22H30ClF3N4 — CID 69425124

IUPAC2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine
SMILESCCCCC(CN)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H30ClF3N4/c1-4-5-7-16(13-27)12-18-20(22(24,25)26)28-21-29(18)8-6-9-30(21)19-15(3)10-14(2)11-17(19)23/h10-11,16H,4-9,12-13,27H2,1-3H3
InChIKeyKTLDRAKQTXEWMT-UHFFFAOYSA-N
MW442.96 g/mol
LogP6.02
Rot. Bonds7

About 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine

2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine (PubChem CID 69425124) has the molecular formula C22H30ClF3N4 and a molecular weight of 442.96 g/mol. Its IUPAC name is 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine.

Molecular Properties

Compound Name2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine
PubChem CID69425124
Molecular FormulaC22H30ClF3N4
Molecular Weight442.96 g/mol
Exact Mass442.21
IUPAC Name2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine
SMILESCCCCC(CN)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1Cl
InChIInChI=1S/C22H30ClF3N4/c1-4-5-7-16(13-27)12-18-20(22(24,25)26)28-21-29(18)8-6-9-30(21)19-15(3)10-14(2)11-17(19)23/h10-11,16H,4-9,12-13,27H2,1-3H3
InChIKeyKTLDRAKQTXEWMT-UHFFFAOYSA-N
XLogP6.02
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine?
The IUPAC name of 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine (CID 69425124) is 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine.
What is the SMILES notation for 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine?
The canonical SMILES for 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine is CCCCC(CN)Cc1c(C(F)(F)F)nc2n1CCCN2c1c(C)cc(C)cc1Cl.
What is the InChIKey of 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine?
The InChIKey is KTLDRAKQTXEWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF3N4/c1-4-5-7-16(13-27)12-18-20(22(24,25)26)28-21-29(18)8-6-9-30(21)19-15(3)10-14(2)11-17(19)23/h10-11,16H,4-9,12-13,27H2,1-3H3.
What are the key properties of 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine?
2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine has a molecular weight of 442.96 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-chloro-4,6-dimethylphenyl)-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl]methyl]hexan-1-amine is sourced from PubChem (CID 69425124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).