4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine

C16H16N2O3S — CID 157140569

IUPAC4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1cncn2cccc12
InChIInChI=1S/C16H16N2O3S/c1-21-16-8-12(10-22(2,19)20)5-6-13(16)14-9-17-11-18-7-3-4-15(14)18/h3-9,11H,10H2,1-2H3
InChIKeyAKDHBUHYTXCVOT-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.55
Rot. Bonds4

About 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine

4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine (PubChem CID 157140569) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine.

Molecular Properties

Compound Name4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine
PubChem CID157140569
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine
SMILESCOc1cc(CS(C)(=O)=O)ccc1-c1cncn2cccc12
InChIInChI=1S/C16H16N2O3S/c1-21-16-8-12(10-22(2,19)20)5-6-13(16)14-9-17-11-18-7-3-4-15(14)18/h3-9,11H,10H2,1-2H3
InChIKeyAKDHBUHYTXCVOT-UHFFFAOYSA-N
XLogP2.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrimidine
CID 161232943
5-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
CID 147683909
[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
2-methoxy-5-(methylsulfonylmethyl)benzoic acid
CID 18464653
2-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7,7-dimethyl-1,5-dihydropyrrolo[2,3-f]benzimidazol-6-one
CID 21272722
2-(4-methyl-3-pyridinyl)-5-(methylsulfonylmethyl)phenol
CID 160647577
N-[(3,4-dimethoxyphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086176
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
3-(3,4-dimethoxyphenyl)-6-[3-(methylsulfonylmethyl)phenyl]imidazo[1,2-b]pyridazine
CID 160699273
N-(3,4-dimethoxyphenyl)-3-(methylsulfonylmethyl)benzamide
CID 27667578
3-[2-bromo-4-(methylsulfonylmethyl)phenoxy]pyridine
CID 139341736
1-bromo-2,3-dimethoxy-5-(methylsulfonylmethyl)benzene
CID 47471698

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine?
The IUPAC name of 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine (CID 157140569) is 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine.
What is the SMILES notation for 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine?
The canonical SMILES for 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine is COc1cc(CS(C)(=O)=O)ccc1-c1cncn2cccc12.
What is the InChIKey of 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine?
The InChIKey is AKDHBUHYTXCVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-21-16-8-12(10-22(2,19)20)5-6-13(16)14-9-17-11-18-7-3-4-15(14)18/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine?
4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine has a molecular weight of 316.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(methylsulfonylmethyl)phenyl]pyrrolo[1,2-c]pyrimidine is sourced from PubChem (CID 157140569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).