ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate

C24H26N4O4S — CID 108775013

IUPACethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-32-24(29)21-17-26-22(19-8-4-3-5-9-19)27-23(21)25-16-18-10-12-20(13-11-18)33(30,31)28-14-6-7-15-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,25,26,27)
InChIKeyXCRJJXBQYMHNLR-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.72
Rot. Bonds8

About ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate

ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate (PubChem CID 108775013) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
PubChem CID108775013
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Nameethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C24H26N4O4S/c1-2-32-24(29)21-17-26-22(19-8-4-3-5-9-19)27-23(21)25-16-18-10-12-20(13-11-18)33(30,31)28-14-6-7-15-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,25,26,27)
InChIKeyXCRJJXBQYMHNLR-UHFFFAOYSA-N
XLogP3.72
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-phenyl-N-(4-piperidin-1-ylsulfonylphenyl)pyrimidine-5-carboxamide
CID 112770537
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-(4-methoxyanilino)-2-phenylpyrimidine-5-carboxylate
CID 756815
N-benzyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 5268156
ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
CID 59517593
ethyl 4-[(3-fluorophenyl)methylamino]-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102749
6-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 108775001
5-bromo-3-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyridin-2-amine
CID 133374222
ethyl 4-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methylamino]-2-(2-propan-2-ylphenyl)pyrimidine-5-carboxylate
CID 165406197
ethyl 2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-methylpyrimidine-5-carboxylate
CID 59993233
5-bromo-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]pyridin-2-amine
CID 133373024
2-amino-2-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide;hydrochloride
CID 120589424

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate (CID 108775013) is ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1NCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is XCRJJXBQYMHNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-32-24(29)21-17-26-22(19-8-4-3-5-9-19)27-23(21)25-16-18-10-12-20(13-11-18)33(30,31)28-14-6-7-15-28/h3-5,8-13,17H,2,6-7,14-16H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate?
ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-4-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 108775013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).