1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide

C22H22N4O3S — CID 18572135

IUPAC1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C22H22N4O3S/c1-26-21(29)18(20(28)25-17-10-6-3-7-11-17)14-24-22(26)30-15-19(27)23-13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,23,27)(H,25,28)
InChIKeyMJHIILGBIMBPEC-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.48
Rot. Bonds8

About 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide

1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 18572135) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
PubChem CID18572135
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O
InChIInChI=1S/C22H22N4O3S/c1-26-21(29)18(20(28)25-17-10-6-3-7-11-17)14-24-22(26)30-15-19(27)23-13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,23,27)(H,25,28)
InChIKeyMJHIILGBIMBPEC-UHFFFAOYSA-N
XLogP2.48
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide (CID 18572135) is 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NCCc2ccccc2)ncc(C(=O)Nc2ccccc2)c1=O.
What is the InChIKey of 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is MJHIILGBIMBPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-26-21(29)18(20(28)25-17-10-6-3-7-11-17)14-24-22(26)30-15-19(27)23-13-12-16-8-4-2-5-9-16/h2-11,14H,12-13,15H2,1H3,(H,23,27)(H,25,28).
What are the key properties of 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide?
1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 18572135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).