5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide

C28H30N4O5S — CID 17012395

IUPAC5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCCOc1cccc(CN(Cc2ccco2)c2cnc(S(=O)(=O)CC)nc2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C28H30N4O5S/c1-4-36-23-12-7-10-21(16-23)18-32(19-24-13-8-14-37-24)25-17-29-28(38(34,35)5-2)31-26(25)27(33)30-22-11-6-9-20(3)15-22/h6-17H,4-5,18-19H2,1-3H3,(H,30,33)
InChIKeyJFSOYCNWTCTPMM-UHFFFAOYSA-N
MW534.64 g/mol
LogP5.03
Rot. Bonds11

About 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide

5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide (PubChem CID 17012395) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
PubChem CID17012395
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide
SMILESCCOc1cccc(CN(Cc2ccco2)c2cnc(S(=O)(=O)CC)nc2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C28H30N4O5S/c1-4-36-23-12-7-10-21(16-23)18-32(19-24-13-8-14-37-24)25-17-29-28(38(34,35)5-2)31-26(25)27(33)30-22-11-6-9-20(3)15-22/h6-17H,4-5,18-19H2,1-3H3,(H,30,33)
InChIKeyJFSOYCNWTCTPMM-UHFFFAOYSA-N
XLogP5.03
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethylsulfonyl-5-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 17011834
5-[bis(furan-2-ylmethyl)amino]-N-(3-methylphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17014721
5-[bis(furan-2-ylmethyl)amino]-N-(3,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181782
5-[bis(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-phenylpyrimidine-4-carboxamide
CID 17011839
5-[bis(furan-2-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 35181786
N-(2,5-dimethylphenyl)-2-ethylsulfonyl-5-[furan-2-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]pyrimidine-4-carboxamide
CID 35180355
5-[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(2,4-dimethylphenyl)-2-ethylsulfonylpyrimidine-4-carboxamide
CID 43843417
N-(3-chloro-2-methylphenyl)-2-ethylsulfonyl-5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]pyrimidine-4-carboxamide
CID 43843041
2-ethylsulfonyl-5-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 35181662
5-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylsulfonylpyrimidine-4-carboxamide
CID 17012512
N-(2-chlorophenyl)-5-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-methylsulfonylpyrimidine-4-carboxamide
CID 17011015
2-[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)acetamide
CID 29282284

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide (CID 17012395) is 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide is CCOc1cccc(CN(Cc2ccco2)c2cnc(S(=O)(=O)CC)nc2C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide?
The InChIKey is JFSOYCNWTCTPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-4-36-23-12-7-10-21(16-23)18-32(19-24-13-8-14-37-24)25-17-29-28(38(34,35)5-2)31-26(25)27(33)30-22-11-6-9-20(3)15-22/h6-17H,4-5,18-19H2,1-3H3,(H,30,33).
What are the key properties of 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide?
5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-2-ethylsulfonyl-N-(3-methylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 17012395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).