[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C20H22Cl2N6O3S — CID 46899596

IUPAC[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
InChIKeyQZDNMCJSIHSMDY-UHFFFAOYSA-N
MW497.41 g/mol
LogP2.19
Rot. Bonds4

About [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 46899596) has the molecular formula C20H22Cl2N6O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID46899596
Molecular FormulaC20H22Cl2N6O3S
Molecular Weight497.41 g/mol
Exact Mass496.09
IUPAC Name[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3
InChIKeyQZDNMCJSIHSMDY-UHFFFAOYSA-N
XLogP2.19
TPSA113.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 46899596) is [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is QZDNMCJSIHSMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N6O3S/c1-12-15(10-23)18(14-4-3-13(21)9-16(14)22)28-11-17(25-20(28)24-12)19(29)26-5-7-27(8-6-26)32(2,30)31/h3-4,9,11H,5-8,10,23H2,1-2H3.
What are the key properties of [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 497.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 46899596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).