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

C23H28N4O3S — CID 58199591

IUPACN-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C23H28N4O3S/c1-31(29,30)27(15-3-13-24)17-19-4-2-5-20(16-19)22-12-14-25-23(26-22)11-8-18-6-9-21(28)10-7-18/h2,4-7,9-10,12,14,16,28H,3,8,11,13,15,17,24H2,1H3
InChIKeyTXBABJYCWCUTFO-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.74
Rot. Bonds10

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

N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58199591) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58199591
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C23H28N4O3S/c1-31(29,30)27(15-3-13-24)17-19-4-2-5-20(16-19)22-12-14-25-23(26-22)11-8-18-6-9-21(28)10-7-18/h2,4-7,9-10,12,14,16,28H,3,8,11,13,15,17,24H2,1H3
InChIKeyTXBABJYCWCUTFO-UHFFFAOYSA-N
XLogP2.74
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.74
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-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58199591) is N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2ccnc(CCc3ccc(O)cc3)n2)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is TXBABJYCWCUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-31(29,30)27(15-3-13-24)17-19-4-2-5-20(16-19)22-12-14-25-23(26-22)11-8-18-6-9-21(28)10-7-18/h2,4-7,9-10,12,14,16,28H,3,8,11,13,15,17,24H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.74, 10 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-[2-(4-hydroxyphenyl)ethyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58199591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).