N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

C29H38N6O6S — CID 155539978

IUPACN-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C29H38N6O6S/c1-3-4-5-16-41-20-25-26(28(36)31-19-21-6-10-23(39-2)11-7-21)33-29(35-14-17-40-18-15-35)34-27(25)32-22-8-12-24(13-9-22)42(30,37)38/h6-13H,3-5,14-20H2,1-2H3,(H,31,36)(H2,30,37,38)(H,32,33,34)
InChIKeyBQZXZXLEMJEWPF-UHFFFAOYSA-N
MW598.73 g/mol
LogP3.35
Rot. Bonds14

About N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide

N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (PubChem CID 155539978) has the molecular formula C29H38N6O6S and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
PubChem CID155539978
Molecular FormulaC29H38N6O6S
Molecular Weight598.73 g/mol
Exact Mass598.26
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide
SMILESCCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C29H38N6O6S/c1-3-4-5-16-41-20-25-26(28(36)31-19-21-6-10-23(39-2)11-7-21)33-29(35-14-17-40-18-15-35)34-27(25)32-22-8-12-24(13-9-22)42(30,37)38/h6-13H,3-5,14-20H2,1-2H3,(H,31,36)(H2,30,37,38)(H,32,33,34)
InChIKeyBQZXZXLEMJEWPF-UHFFFAOYSA-N
XLogP3.35
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.73
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide (CID 155539978) is N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is CCCCCOCc1c(Nc2ccc(S(N)(=O)=O)cc2)nc(N2CCOCC2)nc1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
The InChIKey is BQZXZXLEMJEWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6S/c1-3-4-5-16-41-20-25-26(28(36)31-19-21-6-10-23(39-2)11-7-21)33-29(35-14-17-40-18-15-35)34-27(25)32-22-8-12-24(13-9-22)42(30,37)38/h6-13H,3-5,14-20H2,1-2H3,(H,31,36)(H2,30,37,38)(H,32,33,34).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-morpholin-4-yl-5-(pentoxymethyl)-6-(4-sulfamoylanilino)pyrimidine-4-carboxamide is sourced from PubChem (CID 155539978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).