4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile

C21H20N4O3S — CID 123645378

IUPAC4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESCCc1ccc(Nc2nc(S(C)(=O)=O)nc(OCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C21H20N4O3S/c1-3-15-9-11-17(12-10-15)23-19-18(13-22)20(25-21(24-19)29(2,26)27)28-14-16-7-5-4-6-8-16/h4-12H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyFDBANERWKKSXQL-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.64
Rot. Bonds7

About 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile

4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile (PubChem CID 123645378) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile
PubChem CID123645378
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile
SMILESCCc1ccc(Nc2nc(S(C)(=O)=O)nc(OCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C21H20N4O3S/c1-3-15-9-11-17(12-10-15)23-19-18(13-22)20(25-21(24-19)29(2,26)27)28-14-16-7-5-4-6-8-16/h4-12H,3,14H2,1-2H3,(H,23,24,25)
InChIKeyFDBANERWKKSXQL-UHFFFAOYSA-N
XLogP3.64
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[5-cyano-4-(4-iodoanilino)-6-phenylmethoxypyrimidin-2-yl]-N-methylcarbamate
CID 24787209
4-methoxy-2-(4-phenylmethoxyanilino)pyridine-3-carbonitrile
CID 1475663
3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
CID 18916946
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
CID 159806385
4-[(3-cyano-4-ethenyl-6-ethyl-5-methyl-2-pyridinyl)oxymethyl]benzoic acid
CID 143568660
4,6-dimethyl-2-(4-methylsulfonylanilino)pyridine-3-carbonitrile
CID 61175342
5-amino-1-ethyl-3-phenylmethoxypyrazole-4-carbonitrile
CID 100762021
N-[4-(2,2-difluorobutyl)phenyl]-2,6-bis(phenylmethoxy)pyridin-3-amine
CID 166117106
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-(4-phenylmethoxyphenyl)acetamide
CID 11524194
2-N-benzyl-5-N-(4-ethylphenyl)pyrido[4,3-d]pyrimidine-2,5-diamine
CID 70880910
4-phenylmethoxy-2,7-bis(prop-2-enylamino)pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 102421880
2-(4-methoxyanilino)-4,6-diphenylpyridine-3-carbonitrile
CID 3360693

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile (CID 123645378) is 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile is CCc1ccc(Nc2nc(S(C)(=O)=O)nc(OCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile?
The InChIKey is FDBANERWKKSXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-15-9-11-17(12-10-15)23-19-18(13-22)20(25-21(24-19)29(2,26)27)28-14-16-7-5-4-6-8-16/h4-12H,3,14H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile?
4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylanilino)-2-methylsulfonyl-6-phenylmethoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 123645378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).