1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide

C21H24N4O3S — CID 58550533

IUPAC1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIInChI=1S/C21H24N4O3S/c1-3-11-24-29(26,27)14-16-7-6-8-17(12-16)25-21-13-19(22-15-23-21)18-9-4-5-10-20(18)28-2/h4-10,12-13,15,24H,3,11,14H2,1-2H3,(H,22,23,25)
InChIKeyVOXXMXMCCXXCBP-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.73
Rot. Bonds9

About 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide

1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide (PubChem CID 58550533) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
PubChem CID58550533
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
SMILESCCCNS(=O)(=O)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIInChI=1S/C21H24N4O3S/c1-3-11-24-29(26,27)14-16-7-6-8-17(12-16)25-21-13-19(22-15-23-21)18-9-4-5-10-20(18)28-2/h4-10,12-13,15,24H,3,11,14H2,1-2H3,(H,22,23,25)
InChIKeyVOXXMXMCCXXCBP-UHFFFAOYSA-N
XLogP3.73
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide with MolForge

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Related Compounds

2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146
N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 67259665
N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913394
N-[[3-[[6-(4-chloro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 70816762
benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
CID 144580791
[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 25022388
N-[3-[(tert-butylamino)sulfanylmethyl]phenyl]-6-(2-ethoxyphenyl)pyrimidin-4-amine
CID 145497735
4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
CID 68910908
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
N-butyl-6-(2-methoxyphenyl)pyrimidin-4-amine
CID 69178153
N-[3-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609910

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide?
The IUPAC name of 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide (CID 58550533) is 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide.
What is the SMILES notation for 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide?
The canonical SMILES for 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide is CCCNS(=O)(=O)Cc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide?
The InChIKey is VOXXMXMCCXXCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-3-11-24-29(26,27)14-16-7-6-8-17(12-16)25-21-13-19(22-15-23-21)18-9-4-5-10-20(18)28-2/h4-10,12-13,15,24H,3,11,14H2,1-2H3,(H,22,23,25).
What are the key properties of 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide?
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 58550533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).