N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

C23H29N5O7S — CID 159992897

IUPACN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C23H29N5O7S/c1-15-13-24-18(25-14-15)10-12-36(31,32)27-20-22(29)26-19(9-6-11-33-2)28(23(20)30)21-16(34-3)7-5-8-17(21)35-4/h5,7-8,13-14,27,29H,6,9-12H2,1-4H3
InChIKeyHNYHKHFNZIUAFF-UHFFFAOYSA-N
MW519.58 g/mol
LogP1.62
Rot. Bonds12

About N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide

N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (PubChem CID 159992897) has the molecular formula C23H29N5O7S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
PubChem CID159992897
Molecular FormulaC23H29N5O7S
Molecular Weight519.58 g/mol
Exact Mass519.18
IUPAC NameN-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
SMILESCOCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C23H29N5O7S/c1-15-13-24-18(25-14-15)10-12-36(31,32)27-20-22(29)26-19(9-6-11-33-2)28(23(20)30)21-16(34-3)7-5-8-17(21)35-4/h5,7-8,13-14,27,29H,6,9-12H2,1-4H3
InChIKeyHNYHKHFNZIUAFF-UHFFFAOYSA-N
XLogP1.62
TPSA154.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The IUPAC name of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide (CID 159992897) is N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The canonical SMILES for N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is COCCCc1nc(O)c(NS(=O)(=O)CCc2ncc(C)cn2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
The InChIKey is HNYHKHFNZIUAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7S/c1-15-13-24-18(25-14-15)10-12-36(31,32)27-20-22(29)26-19(9-6-11-33-2)28(23(20)30)21-16(34-3)7-5-8-17(21)35-4/h5,7-8,13-14,27,29H,6,9-12H2,1-4H3.
What are the key properties of N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide?
N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide has a molecular weight of 519.58 g/mol, XLogP of 1.62, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethoxyphenyl)-4-hydroxy-2-(3-methoxypropyl)-6-oxopyrimidin-5-yl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide is sourced from PubChem (CID 159992897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).