2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

C35H39N7O6S — CID 170414002

IUPAC2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCOCc1cc(Cn2c(CC3CC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C35H39N7O6S/c1-6-47-20-26-15-25(13-14-28(26)29-9-7-8-10-30(29)49(45,46)40-33-21(2)23(4)48-39-33)18-42-31(16-24-11-12-24)37-22(3)32(35(42)44)34(43)38-27-17-36-41(5)19-27/h7-10,13-15,17,19,24H,6,11-12,16,18,20H2,1-5H3,(H,38,43)(H,39,40)
InChIKeyMUPVARZEIIEYRP-UHFFFAOYSA-N
MW685.81 g/mol
LogP5.15
Rot. Bonds13

About 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide

2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (PubChem CID 170414002) has the molecular formula C35H39N7O6S and a molecular weight of 685.81 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
PubChem CID170414002
Molecular FormulaC35H39N7O6S
Molecular Weight685.81 g/mol
Exact Mass685.27
IUPAC Name2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide
SMILESCCOCc1cc(Cn2c(CC3CC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C35H39N7O6S/c1-6-47-20-26-15-25(13-14-28(26)29-9-7-8-10-30(29)49(45,46)40-33-21(2)23(4)48-39-33)18-42-31(16-24-11-12-24)37-22(3)32(35(42)44)34(43)38-27-17-36-41(5)19-27/h7-10,13-15,17,19,24H,6,11-12,16,18,20H2,1-5H3,(H,38,43)(H,39,40)
InChIKeyMUPVARZEIIEYRP-UHFFFAOYSA-N
XLogP5.15
TPSA163.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide (CID 170414002) is 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is CCOCc1cc(Cn2c(CC3CC3)nc(C)c(C(=O)Nc3cnn(C)c3)c2=O)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
The InChIKey is MUPVARZEIIEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O6S/c1-6-47-20-26-15-25(13-14-28(26)29-9-7-8-10-30(29)49(45,46)40-33-21(2)23(4)48-39-33)18-42-31(16-24-11-12-24)37-22(3)32(35(42)44)34(43)38-27-17-36-41(5)19-27/h7-10,13-15,17,19,24H,6,11-12,16,18,20H2,1-5H3,(H,38,43)(H,39,40).
What are the key properties of 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide?
2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide has a molecular weight of 685.81 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(ethoxymethyl)phenyl]methyl]-4-methyl-N-(1-methylpyrazol-4-yl)-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 170414002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).