N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide

C21H24N4O3S — CID 67259665

IUPACN-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCC(C)Oc1ccccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C21H24N4O3S/c1-15(2)28-20-10-5-4-9-18(20)19-12-21(23-14-22-19)25-17-8-6-7-16(11-17)13-24-29(3,26)27/h4-12,14-15,24H,13H2,1-3H3,(H,22,23,25)
InChIKeyMPJUZTDTVMEADV-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.72
Rot. Bonds8

About N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide

N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 67259665) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
PubChem CID67259665
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
SMILESCC(C)Oc1ccccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1
InChIInChI=1S/C21H24N4O3S/c1-15(2)28-20-10-5-4-9-18(20)19-12-21(23-14-22-19)25-17-8-6-7-16(11-17)13-24-29(3,26)27/h4-12,14-15,24H,13H2,1-3H3,(H,22,23,25)
InChIKeyMPJUZTDTVMEADV-UHFFFAOYSA-N
XLogP3.72
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67252155
N-[[3-[[6-(4-chloro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 70816762
2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
N-cyclopentyl-1-[4-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25101280
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
CID 67260888
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
6-(2-phenylmethoxyphenyl)-N-[3-[(propan-2-ylamino)sulfanylmethyl]phenyl]pyrimidin-4-amine
CID 145497819
N-[3-[[6-(2-chlorophenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609124
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146
N-[3-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609910
1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide
CID 67609447

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide (CID 67259665) is N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide is CC(C)Oc1ccccc1-c1cc(Nc2cccc(CNS(C)(=O)=O)c2)ncn1.
What is the InChIKey of N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is MPJUZTDTVMEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(2)28-20-10-5-4-9-18(20)19-12-21(23-14-22-19)25-17-8-6-7-16(11-17)13-24-29(3,26)27/h4-12,14-15,24H,13H2,1-3H3,(H,22,23,25).
What are the key properties of N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide?
N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 67259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).