methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate

C30H31N3O8S — CID 138698370

IUPACmethyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(NC(=O)OC)cc3)cc2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C30H31N3O8S/c1-5-6-10-25-32-28(34)27(29(35)33(25)26-23(39-2)8-7-9-24(26)40-3)42(37,38)22-17-13-20(14-18-22)19-11-15-21(16-12-19)31-30(36)41-4/h7-9,11-18,34H,5-6,10H2,1-4H3,(H,31,36)
InChIKeyBJWRDEBTVRKXJI-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.98
Rot. Bonds10

About methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate

methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate (PubChem CID 138698370) has the molecular formula C30H31N3O8S and a molecular weight of 593.66 g/mol. Its IUPAC name is methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
PubChem CID138698370
Molecular FormulaC30H31N3O8S
Molecular Weight593.66 g/mol
Exact Mass593.18
IUPAC Namemethyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate
SMILESCCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(NC(=O)OC)cc3)cc2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C30H31N3O8S/c1-5-6-10-25-32-28(34)27(29(35)33(25)26-23(39-2)8-7-9-24(26)40-3)42(37,38)22-17-13-20(14-18-22)19-11-15-21(16-12-19)31-30(36)41-4/h7-9,11-18,34H,5-6,10H2,1-4H3,(H,31,36)
InChIKeyBJWRDEBTVRKXJI-UHFFFAOYSA-N
XLogP4.98
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate with MolForge

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Related Compounds

2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 138698291
2-butyl-3-(2,6-dimethoxyphenyl)-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697874
2-butyl-3-(2,6-dimethoxyphenyl)-5-[3-fluoro-4-(4-fluorophenyl)phenyl]sulfonyl-6-hydroxypyrimidin-4-one
CID 138697868
N-[4-[4-[2-butyl-1-(2,6-diethylphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]-2-cyclopropylacetamide
CID 155660863
2-[2-butyl-5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]-3-ethylbenzonitrile
CID 139292980
N-[4-[4-[2-cyclopentyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 154702269
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
CID 139292916
2-butyl-3-(2,6-dimethoxyphenyl)-5-[(2Z)-2-ethenyl-3-methylpenta-2,4-dienyl]-6-hydroxypyrimidin-4-one;ethane
CID 145323745
5-(4-cyclopropylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137250566
(3S)-N-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-sulfonamide
CID 153206939
5-[4-(5-chloro-2-oxo-1-pyridinyl)phenyl]sulfonyl-3-(2,6-dimethoxyphenyl)-2-(4-fluorophenyl)-6-hydroxypyrimidin-4-one
CID 137251384
2-butyl-5-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-1-phenylethyl]pyrimidin-4-one
CID 138697553

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate (CID 138698370) is methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate is CCCCc1nc(O)c(S(=O)(=O)c2ccc(-c3ccc(NC(=O)OC)cc3)cc2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate?
The InChIKey is BJWRDEBTVRKXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O8S/c1-5-6-10-25-32-28(34)27(29(35)33(25)26-23(39-2)8-7-9-24(26)40-3)42(37,38)22-17-13-20(14-18-22)19-11-15-21(16-12-19)31-30(36)41-4/h7-9,11-18,34H,5-6,10H2,1-4H3,(H,31,36).
What are the key properties of methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate?
methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate has a molecular weight of 593.66 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-[2-butyl-1-(2,6-dimethoxyphenyl)-4-hydroxy-6-oxopyrimidin-5-yl]sulfonylphenyl]phenyl]carbamate is sourced from PubChem (CID 138698370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).