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

C20H25N5O3S — CID 44589090

IUPACN-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCOCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIInChI=1S/C20H25N5O3S/c1-14(2)25-15(3)22-13-19(25)18-9-10-21-20(24-18)23-16-5-7-17(8-6-16)29(26,27)12-11-28-4/h5-10,13-14H,11-12H2,1-4H3,(H,21,23,24)
InChIKeyWBPFBRSQEAARNO-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.39
Rot. Bonds8

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

N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (PubChem CID 44589090) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
PubChem CID44589090
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine
SMILESCOCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1
InChIInChI=1S/C20H25N5O3S/c1-14(2)25-15(3)22-13-19(25)18-9-10-21-20(24-18)23-16-5-7-17(8-6-16)29(26,27)12-11-28-4/h5-10,13-14H,11-12H2,1-4H3,(H,21,23,24)
InChIKeyWBPFBRSQEAARNO-UHFFFAOYSA-N
XLogP3.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine (CID 44589090) is N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is COCCS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1.
What is the InChIKey of N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
The InChIKey is WBPFBRSQEAARNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-14(2)25-15(3)22-13-19(25)18-9-10-21-20(24-18)23-16-5-7-17(8-6-16)29(26,27)12-11-28-4/h5-10,13-14H,11-12H2,1-4H3,(H,21,23,24).
What are the key properties of N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine?
N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine has a molecular weight of 415.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethylsulfonyl)phenyl]-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 44589090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).