6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine

C21H22N4O2S — CID 108775001

IUPAC6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(CNc2cc(-c3ccccc3)ncn2)cc1)N1CCCC1
InChIInChI=1S/C21H22N4O2S/c26-28(27,25-12-4-5-13-25)19-10-8-17(9-11-19)15-22-21-14-20(23-16-24-21)18-6-2-1-3-7-18/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,22,23,24)
InChIKeyPRTZEHRUMDLHDG-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.54
Rot. Bonds6

About 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine

6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine (PubChem CID 108775001) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
PubChem CID108775001
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1ccc(CNc2cc(-c3ccccc3)ncn2)cc1)N1CCCC1
InChIInChI=1S/C21H22N4O2S/c26-28(27,25-12-4-5-13-25)19-10-8-17(9-11-19)15-22-21-14-20(23-16-24-21)18-6-2-1-3-7-18/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,22,23,24)
InChIKeyPRTZEHRUMDLHDG-UHFFFAOYSA-N
XLogP3.54
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
1-phenyl-2-[[6-(4-thiomorpholin-4-ylsulfonylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963364
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133358464
2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 52565659
3-(6-phenylpyrimidin-4-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 46304971
3-[[(6-phenylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778302
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-amine
CID 108775026
6-(4-piperidin-1-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 42635096
5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyridin-2-amine
CID 9024535
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
5-bromo-3-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyridin-2-amine
CID 133374222

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine (CID 108775001) is 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine is O=S(=O)(c1ccc(CNc2cc(-c3ccccc3)ncn2)cc1)N1CCCC1.
What is the InChIKey of 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is PRTZEHRUMDLHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-28(27,25-12-4-5-13-25)19-10-8-17(9-11-19)15-22-21-14-20(23-16-24-21)18-6-2-1-3-7-18/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,22,23,24).
What are the key properties of 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine?
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 394.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 108775001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).