N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C18H22N6O4S — CID 122294021

IUPACN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc(N2CCCC2)n1
InChIInChI=1S/C18H22N6O4S/c1-12-21-16(11-17(22-12)24-8-2-3-9-24)19-6-7-20-29(26,27)13-4-5-15-14(10-13)23-18(25)28-15/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,23,25)(H,19,21,22)
InChIKeyOIWVWJYTOBXUAN-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.21
Rot. Bonds7

About N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122294021) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
PubChem CID122294021
Molecular FormulaC18H22N6O4S
Molecular Weight418.48 g/mol
Exact Mass418.14
IUPAC NameN-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc(N2CCCC2)n1
InChIInChI=1S/C18H22N6O4S/c1-12-21-16(11-17(22-12)24-8-2-3-9-24)19-6-7-20-29(26,27)13-4-5-15-14(10-13)23-18(25)28-15/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,23,25)(H,19,21,22)
InChIKeyOIWVWJYTOBXUAN-UHFFFAOYSA-N
XLogP1.21
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122317979
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122297508
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122328481
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122352971
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122293232
2-methoxy-5-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]benzamide
CID 122294038
5-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 122348847
N-[2-[[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122327016
2-methoxy-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122294053
2-bromo-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122326649

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122294021) is N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1nc(NCCNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)cc(N2CCCC2)n1.
What is the InChIKey of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
The InChIKey is OIWVWJYTOBXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-12-21-16(11-17(22-12)24-8-2-3-9-24)19-6-7-20-29(26,27)13-4-5-15-14(10-13)23-18(25)28-15/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,23,25)(H,19,21,22).
What are the key properties of N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 418.48 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122294021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).