1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide

C19H27N5O2S — CID 122295030

IUPAC1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)c1
InChIInChI=1S/C19H27N5O2S/c1-15-6-5-7-17(12-15)14-27(25,26)21-9-8-20-19-22-16(2)13-18(23-19)24-10-3-4-11-24/h5-7,12-13,21H,3-4,8-11,14H2,1-2H3,(H,20,22,23)
InChIKeyHDUYVCHIPQQPSH-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.23
Rot. Bonds8

About 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide

1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide (PubChem CID 122295030) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
PubChem CID122295030
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)c1
InChIInChI=1S/C19H27N5O2S/c1-15-6-5-7-17(12-15)14-27(25,26)21-9-8-20-19-22-16(2)13-18(23-19)24-10-3-4-11-24/h5-7,12-13,21H,3-4,8-11,14H2,1-2H3,(H,20,22,23)
InChIKeyHDUYVCHIPQQPSH-UHFFFAOYSA-N
XLogP2.23
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053
1-(2-fluorophenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295051
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
2-methoxy-5-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075469
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
3-methyl-N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075503
1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295064
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]ethanesulfonamide
CID 121075524
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295069
1,2-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122294548

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide (CID 122295030) is 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide is Cc1cccc(CS(=O)(=O)NCCNc2nc(C)cc(N3CCCC3)n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The InChIKey is HDUYVCHIPQQPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-15-6-5-7-17(12-15)14-27(25,26)21-9-8-20-19-22-16(2)13-18(23-19)24-10-3-4-11-24/h5-7,12-13,21H,3-4,8-11,14H2,1-2H3,(H,20,22,23).
What are the key properties of 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide has a molecular weight of 389.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122295030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).