N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C24H29BrN4O3S — CID 58199571

IUPACN-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Br)c3)n2)c1
InChIInChI=1S/C24H29BrN4O3S/c1-33(31,32)29(14-4-12-26)17-19-6-2-7-20(15-19)22-11-13-27-24(28-22)8-3-5-18-9-10-23(30)21(25)16-18/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,26H2,1H3
InChIKeyQABOBINTFDCJQL-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.90
Rot. Bonds11

About N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199571) has the molecular formula C24H29BrN4O3S and a molecular weight of 533.49 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199571
Molecular FormulaC24H29BrN4O3S
Molecular Weight533.49 g/mol
Exact Mass532.11
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Br)c3)n2)c1
InChIInChI=1S/C24H29BrN4O3S/c1-33(31,32)29(14-4-12-26)17-19-6-2-7-20(15-19)22-11-13-27-24(28-22)8-3-5-18-9-10-23(30)21(25)16-18/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,26H2,1H3
InChIKeyQABOBINTFDCJQL-UHFFFAOYSA-N
XLogP3.90
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199571) is N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Br)c3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is QABOBINTFDCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3S/c1-33(31,32)29(14-4-12-26)17-19-6-2-7-20(15-19)22-11-13-27-24(28-22)8-3-5-18-9-10-23(30)21(25)16-18/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,26H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 533.49 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).