N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

C22H30N6O2S — CID 24884776

IUPACN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C
InChIInChI=1S/C22H30N6O2S/c1-16(2)28-17(3)24-15-21(28)20-11-12-23-22(26-20)25-18-7-9-19(10-8-18)31(29,30)14-6-13-27(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25,26)
InChIKeyYXXLSGQPJORXAM-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.70
Rot. Bonds9

About N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine

N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 24884776) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID24884776
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC NameN-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C
InChIInChI=1S/C22H30N6O2S/c1-16(2)28-17(3)24-15-21(28)20-11-12-23-22(26-20)25-18-7-9-19(10-8-18)31(29,30)14-6-13-27(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25,26)
InChIKeyYXXLSGQPJORXAM-UHFFFAOYSA-N
XLogP3.70
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.70
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-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 24884776) is N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN(C)C)cc3)n2)n1C(C)C.
What is the InChIKey of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is YXXLSGQPJORXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-16(2)28-17(3)24-15-21(28)20-11-12-23-22(26-20)25-18-7-9-19(10-8-18)31(29,30)14-6-13-27(4)5/h7-12,15-16H,6,13-14H2,1-5H3,(H,23,25,26).
What are the key properties of N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-[3-(dimethylamino)propylsulfonyl]phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 442.59 g/mol, XLogP of 3.70, 9 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-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 24884776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).