N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine

C20H26N6O2S — CID 44589040

IUPACN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C
InChIInChI=1S/C20H26N6O2S/c1-15-22-14-19(26(15)4)18-10-11-21-20(24-18)23-16-6-8-17(9-7-16)29(27,28)13-5-12-25(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,21,23,24)
InChIKeyAXRLMUXJHUDPKS-UHFFFAOYSA-N
MW414.54 g/mol
LogP2.65
Rot. Bonds8

About N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine

N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 44589040) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine
PubChem CID44589040
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C
InChIInChI=1S/C20H26N6O2S/c1-15-22-14-19(26(15)4)18-10-11-21-20(24-18)23-16-6-8-17(9-7-16)29(27,28)13-5-12-25(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,21,23,24)
InChIKeyAXRLMUXJHUDPKS-UHFFFAOYSA-N
XLogP2.65
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine (CID 44589040) is N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C.
What is the InChIKey of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is AXRLMUXJHUDPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-15-22-14-19(26(15)4)18-10-11-21-20(24-18)23-16-6-8-17(9-7-16)29(27,28)13-5-12-25(2)3/h6-11,14H,5,12-13H2,1-4H3,(H,21,23,24).
What are the key properties of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 414.54 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44589040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).