N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

C20H28N4O4S — CID 155132280

IUPACN-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESC=C(/C=C(\C=C/CCNC(=O)c1cnc(SC)nc1N1CCOCC1)OC)OC
InChIInChI=1S/C20H28N4O4S/c1-15(26-2)13-16(27-3)7-5-6-8-21-19(25)17-14-22-20(29-4)23-18(17)24-9-11-28-12-10-24/h5,7,13-14H,1,6,8-12H2,2-4H3,(H,21,25)/b7-5-,16-13+
InChIKeyWRJHSBUZRFHALJ-SVFAAYPRSA-N
MW420.54 g/mol
LogP2.40
Rot. Bonds10

About N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 155132280) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID155132280
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESC=C(/C=C(\C=C/CCNC(=O)c1cnc(SC)nc1N1CCOCC1)OC)OC
InChIInChI=1S/C20H28N4O4S/c1-15(26-2)13-16(27-3)7-5-6-8-21-19(25)17-14-22-20(29-4)23-18(17)24-9-11-28-12-10-24/h5,7,13-14H,1,6,8-12H2,2-4H3,(H,21,25)/b7-5-,16-13+
InChIKeyWRJHSBUZRFHALJ-SVFAAYPRSA-N
XLogP2.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592652
N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592642
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
4-(1H-indazol-5-ylamino)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 505757
2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-4-piperidin-1-ylpyrimidine-5-carboxamide
CID 42673835
ethyl 4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidine-5-carboxylate
CID 5072145
N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]furan-2-carboxamide
CID 16839774
N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16901797
4-methyl-2-morpholin-4-yl-N-(2-thiophen-2-ylethyl)pyrimidine-5-carboxamide
CID 20959640
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
2-morpholin-4-yl-N-pentylpyridine-3-carboxamide
CID 36701402
N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 84576380

Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (CID 155132280) is N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is C=C(/C=C(\C=C/CCNC(=O)c1cnc(SC)nc1N1CCOCC1)OC)OC.
What is the InChIKey of N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is WRJHSBUZRFHALJ-SVFAAYPRSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-15(26-2)13-16(27-3)7-5-6-8-21-19(25)17-14-22-20(29-4)23-18(17)24-9-11-28-12-10-24/h5,7,13-14H,1,6,8-12H2,2-4H3,(H,21,25)/b7-5-,16-13+.
What are the key properties of N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 155132280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).