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

C29H38N6O6S — CID 155523777

IUPAC2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCCOc1ccccc1
InChIInChI=1S/C29H38N6O6S/c1-2-3-7-17-40-21-25-26(28(36)31-14-18-41-23-8-5-4-6-9-23)33-29(35-15-19-39-20-16-35)34-27(25)32-22-10-12-24(13-11-22)42(30,37)38/h4-6,8-13H,2-3,7,14-21H2,1H3,(H,31,36)(H2,30,37,38)(H,32,33,34)
InChIKeyLXBKAZNTDDUEAE-UHFFFAOYSA-N
MW598.73 g/mol
LogP3.22
Rot. Bonds15

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

2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (PubChem CID 155523777) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
PubChem CID155523777
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC Name2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCCOc1ccccc1
InChIInChI=1S/C29H38N6O6S/c1-2-3-7-17-40-21-25-26(28(36)31-14-18-41-23-8-5-4-6-9-23)33-29(35-15-19-39-20-16-35)34-27(25)32-22-10-12-24(13-11-22)42(30,37)38/h4-6,8-13H,2-3,7,14-21H2,1H3,(H,31,36)(H2,30,37,38)(H,32,33,34)
InChIKeyLXBKAZNTDDUEAE-UHFFFAOYSA-N
XLogP3.22
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The IUPAC name of 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (CID 155523777) is 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCCOc1ccccc1.
What is the InChIKey of 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The InChIKey is LXBKAZNTDDUEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-2-3-7-17-40-21-25-26(28(36)31-14-18-41-23-8-5-4-6-9-23)33-29(35-15-19-39-20-16-35)34-27(25)32-22-10-12-24(13-11-22)42(30,37)38/h4-6,8-13H,2-3,7,14-21H2,1H3,(H,31,36)(H2,30,37,38)(H,32,33,34).
What are the key properties of 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 3.22, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-5-(pentoxymethyl)-N-(2-phenoxyethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 155523777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).