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

C24H29N5O5S — CID 58199607

IUPACN-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C24H29N5O5S/c1-35(33,34)28(14-4-12-25)17-19-6-2-7-20(15-19)21-11-13-26-24(27-21)8-3-5-18-9-10-23(30)22(16-18)29(31)32/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,25H2,1H3
InChIKeyGKYSCCPUIGDRLF-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.04
Rot. Bonds12

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

N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199607) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199607
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C24H29N5O5S/c1-35(33,34)28(14-4-12-25)17-19-6-2-7-20(15-19)21-11-13-26-24(27-21)8-3-5-18-9-10-23(30)22(16-18)29(31)32/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,25H2,1H3
InChIKeyGKYSCCPUIGDRLF-UHFFFAOYSA-N
XLogP3.04
TPSA152.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199825
N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199866
N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199906
N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199942
N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603378
N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603534
4-[2-(3-Fluoroanilino)pyrimidin-4-yl]-2-nitrophenol
CID 136007386
4-[2-(4-Fluoroanilino)pyrimidin-4-yl]-2-nitrophenol
CID 136007402
N-(3-aminopropyl)-N-[[3-[2-[3-(3-bromo-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199571
N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
CID 58199590
N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199591
4-[3-[4-[3-(6-Aminohexan-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199600

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199607) is N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCCc3ccc(O)c([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is GKYSCCPUIGDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-35(33,34)28(14-4-12-25)17-19-6-2-7-20(15-19)21-11-13-26-24(27-21)8-3-5-18-9-10-23(30)22(16-18)29(31)32/h2,6-7,9-11,13,15-16,30H,3-5,8,12,14,17,25H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[3-(4-hydroxy-3-nitrophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).