ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol

C23H28N4O5S — CID 167516820

IUPACethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
SMILESCCOC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)c(C)c2)nc1N.OCCc1ccccc1
InChIInChI=1S/C15H18N4O4S.C8H10O/c1-4-23-14(20)11-8-17-15(19-13(11)16)18-10-5-6-12(9(2)7-10)24(3,21)22;9-7-6-8-4-2-1-3-5-8/h5-8H,4H2,1-3H3,(H3,16,17,18,19);1-5,9H,6-7H2
InChIKeyGZCQPDIAKLRTFS-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.91
Rot. Bonds7

About ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol

ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol (PubChem CID 167516820) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol.

Molecular Properties

Compound Nameethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
PubChem CID167516820
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Nameethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
SMILESCCOC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)c(C)c2)nc1N.OCCc1ccccc1
InChIInChI=1S/C15H18N4O4S.C8H10O/c1-4-23-14(20)11-8-17-15(19-13(11)16)18-10-5-6-12(9(2)7-10)24(3,21)22;9-7-6-8-4-2-1-3-5-8/h5-8H,4H2,1-3H3,(H3,16,17,18,19);1-5,9H,6-7H2
InChIKeyGZCQPDIAKLRTFS-UHFFFAOYSA-N
XLogP2.91
TPSA144.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(3-methyl-4-methylsulfonylphenyl)-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517555
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
2-N-(3-chloro-4-methylsulfonylphenyl)-5-(1H-1,2,4-triazol-5-yl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517819
4-amino-2-(3-fluoro-4-methylsulfonylanilino)pyrimidine-5-carboxylic acid
CID 167516948
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516968
4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516849
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-N-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517401
2-N-(3-chloro-4-methylsulfonylphenyl)-5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidine-2,4-diamine;2-phenylethanol
CID 167516813
ethyl 4-amino-2-(methylamino)pyrimidine-5-carboxylate
CID 116646909
5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-phenylethanol
CID 167517425
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol?
The IUPAC name of ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol (CID 167516820) is ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol.
What is the SMILES notation for ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol?
The canonical SMILES for ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol is CCOC(=O)c1cnc(Nc2ccc(S(C)(=O)=O)c(C)c2)nc1N.OCCc1ccccc1.
What is the InChIKey of ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol?
The InChIKey is GZCQPDIAKLRTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S.C8H10O/c1-4-23-14(20)11-8-17-15(19-13(11)16)18-10-5-6-12(9(2)7-10)24(3,21)22;9-7-6-8-4-2-1-3-5-8/h5-8H,4H2,1-3H3,(H3,16,17,18,19);1-5,9H,6-7H2.
What are the key properties of ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol?
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol has a molecular weight of 472.57 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol is sourced from PubChem (CID 167516820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).