N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

C20H26N4O4S — CID 142592652

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C20H26N4O4S/c1-26-16-5-4-14(12-17(16)27-2)6-7-21-19(25)15-13-22-20(29-3)23-18(15)24-8-10-28-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,21,25)
InChIKeyNULJNWINBNQZPW-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.02
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 142592652) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID142592652
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C20H26N4O4S/c1-26-16-5-4-14(12-17(16)27-2)6-7-21-19(25)15-13-22-20(29-3)23-18(15)24-8-10-28-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,21,25)
InChIKeyNULJNWINBNQZPW-UHFFFAOYSA-N
XLogP2.02
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 66505704
N-[(2,4-dimethoxyphenyl)methyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592642
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 2983601
N-[(3Z,5E)-5,7-dimethoxyocta-3,5,7-trienyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 155132280
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505293
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
CID 92648353
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(morpholin-4-ylmethyl)-2-pyridinyl]urea
CID 75456130
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 3560058
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250135
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 42843995
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298268

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (CID 142592652) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is COc1ccc(CCNC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is NULJNWINBNQZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-26-16-5-4-14(12-17(16)27-2)6-7-21-19(25)15-13-22-20(29-3)23-18(15)24-8-10-28-11-9-24/h4-5,12-13H,6-11H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).