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

C22H27N5O3S — CID 24884773

IUPAC4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)cc3)n2)n1C(C)C
InChIInChI=1S/C22H27N5O3S/c1-15(2)27-16(3)24-13-21(27)20-10-11-23-22(26-20)25-17-6-8-19(9-7-17)31(28,29)14-18-5-4-12-30-18/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,23,25,26)
InChIKeyVELBXKDYGYBFSC-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.93
Rot. Bonds7

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

4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine (PubChem CID 24884773) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine
PubChem CID24884773
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine
SMILESCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)cc3)n2)n1C(C)C
InChIInChI=1S/C22H27N5O3S/c1-15(2)27-16(3)24-13-21(27)20-10-11-23-22(26-20)25-17-6-8-19(9-7-17)31(28,29)14-18-5-4-12-30-18/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,23,25,26)
InChIKeyVELBXKDYGYBFSC-UHFFFAOYSA-N
XLogP3.93
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine (CID 24884773) is 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine is Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CC4CCCO4)cc3)n2)n1C(C)C.
What is the InChIKey of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine?
The InChIKey is VELBXKDYGYBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15(2)27-16(3)24-13-21(27)20-10-11-23-22(26-20)25-17-6-8-19(9-7-17)31(28,29)14-18-5-4-12-30-18/h6-11,13,15,18H,4-5,12,14H2,1-3H3,(H,23,25,26).
What are the key properties of 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine?
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine has a molecular weight of 441.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-[4-(oxolan-2-ylmethylsulfonyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 24884773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).