N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide

C25H32N4O3S — CID 58199590

IUPACN-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
SMILESCC(c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)N(CCCN)S(C)(=O)=O
InChIInChI=1S/C25H32N4O3S/c1-19(29(17-5-15-26)33(2,31)32)21-7-4-8-22(18-21)24-14-16-27-25(28-24)9-3-6-20-10-12-23(30)13-11-20/h4,7-8,10-14,16,18-19,30H,3,5-6,9,15,17,26H2,1-2H3
InChIKeyQUPUCKJMIITDOU-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.70
Rot. Bonds11

About N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide

N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide (PubChem CID 58199590) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
PubChem CID58199590
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
SMILESCC(c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)N(CCCN)S(C)(=O)=O
InChIInChI=1S/C25H32N4O3S/c1-19(29(17-5-15-26)33(2,31)32)21-7-4-8-22(18-21)24-14-16-27-25(28-24)9-3-6-20-10-12-23(30)13-11-20/h4,7-8,10-14,16,18-19,30H,3,5-6,9,15,17,26H2,1-2H3
InChIKeyQUPUCKJMIITDOU-UHFFFAOYSA-N
XLogP3.70
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.70
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-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide (CID 58199590) is N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide is CC(c1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)N(CCCN)S(C)(=O)=O.
What is the InChIKey of N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
The InChIKey is QUPUCKJMIITDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-19(29(17-5-15-26)33(2,31)32)21-7-4-8-22(18-21)24-14-16-27-25(28-24)9-3-6-20-10-12-23(30)13-11-20/h4,7-8,10-14,16,18-19,30H,3,5-6,9,15,17,26H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide?
N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide has a molecular weight of 468.62 g/mol, XLogP of 3.70, 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-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58199590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).