N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

C28H36N6O5S — CID 155534916

IUPACN-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H36N6O5S/c1-2-3-7-16-39-20-24-25(27(35)30-19-21-8-5-4-6-9-21)32-28(34-14-17-38-18-15-34)33-26(24)31-22-10-12-23(13-11-22)40(29,36)37/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,30,35)(H2,29,36,37)(H,31,32,33)
InChIKeyMJOZAYYGUGSICX-UHFFFAOYSA-N
MW568.70 g/mol
LogP3.34
Rot. Bonds13

About N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (PubChem CID 155534916) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
PubChem CID155534916
Molecular FormulaC28H36N6O5S
Molecular Weight568.70 g/mol
Exact Mass568.25
IUPAC NameN-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C28H36N6O5S/c1-2-3-7-16-39-20-24-25(27(35)30-19-21-8-5-4-6-9-21)32-28(34-14-17-38-18-15-34)33-26(24)31-22-10-12-23(13-11-22)40(29,36)37/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,30,35)(H2,29,36,37)(H,31,32,33)
InChIKeyMJOZAYYGUGSICX-UHFFFAOYSA-N
XLogP3.34
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 162657787
2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
CID 155523777
4-[(2-morpholin-4-yl-7-oxo-5H-furo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 146166237
4-[(6-benzyl-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 146166239
N-benzyl-5-(hydroxymethyl)-2-morpholin-4-yl-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
CID 146166240
4-[[2-morpholin-4-yl-7-oxo-6-(2-phenoxyethyl)-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 155510408
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
CID 155539978
4-[[6-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 155547162
4-benzyl-N-(4-(N-(2,6-dimethylpyrimidin-4-yl)sulfamoyl)phenyl)-5-oxomorpholine-3-carboxamide
CID 71792163
4-[[2-Chloro-5-(hydroxymethyl)-6-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 146166238
4-[4-(benzenesulfonyl)anilino]-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57500124
1-[4-[5-Methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 71004481

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (CID 155534916) is N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The InChIKey is MJOZAYYGUGSICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-2-3-7-16-39-20-24-25(27(35)30-19-21-8-5-4-6-9-21)32-28(34-14-17-38-18-15-34)33-26(24)31-22-10-12-23(13-11-22)40(29,36)37/h4-6,8-13H,2-3,7,14-20H2,1H3,(H,30,35)(H2,29,36,37)(H,31,32,33).
What are the key properties of N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 155534916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).