N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide

C18H22BrClN6O6S — CID 91260690

IUPACN'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCC[C@@H](CO)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C18H22BrClN6O6S/c1-25(2)11-22-33(30,31)16-6-5-13(26(28)29)8-15(16)32-7-3-4-12(10-27)23-17-14(19)9-21-18(20)24-17/h5-6,8-9,11-12,27H,3-4,7,10H2,1-2H3,(H,21,23,24)/t12-/m0/s1
InChIKeyYUJVIXKXMKAOGY-LBPRGKRZSA-N
MW565.83 g/mol
LogP2.71
Rot. Bonds12

About N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 91260690) has the molecular formula C18H22BrClN6O6S and a molecular weight of 565.83 g/mol. Its IUPAC name is N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID91260690
Molecular FormulaC18H22BrClN6O6S
Molecular Weight565.83 g/mol
Exact Mass564.02
IUPAC NameN'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCC[C@@H](CO)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C18H22BrClN6O6S/c1-25(2)11-22-33(30,31)16-6-5-13(26(28)29)8-15(16)32-7-3-4-12(10-27)23-17-14(19)9-21-18(20)24-17/h5-6,8-9,11-12,27H,3-4,7,10H2,1-2H3,(H,21,23,24)/t12-/m0/s1
InChIKeyYUJVIXKXMKAOGY-LBPRGKRZSA-N
XLogP2.71
TPSA160.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.83
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-[2-(dimethylaminomethylideneamino)sulfonyl-5-nitrophenoxy]-4-(hydroxymethyl)-2-methylheptan-3-yl]carbamic acid
CID 90982926
1-[[2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrophenyl]-methyl-oxo-λ6-sulfanylidene]-3-phenylurea
CID 58945906
2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine
CID 158177802
N'-(2-hydroxy-4-nitrophenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 59020339
5-bromo-2-chloro-4-(2-methyl-5-nitrophenoxy)pyrimidine
CID 79075514
ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate
CID 91612254
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
4-(2-bromo-5-nitrophenoxy)-2-(methylamino)butanoic acid
CID 103012584
5-(2-bromo-5-nitrophenoxy)pentan-1-ol
CID 102975174
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylethanamine
CID 18980113

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 91260690) is N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCC[C@@H](CO)Nc1nc(Cl)ncc1Br.
What is the InChIKey of N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is YUJVIXKXMKAOGY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22BrClN6O6S/c1-25(2)11-22-33(30,31)16-6-5-13(26(28)29)8-15(16)32-7-3-4-12(10-27)23-17-14(19)9-21-18(20)24-17/h5-6,8-9,11-12,27H,3-4,7,10H2,1-2H3,(H,21,23,24)/t12-/m0/s1.
What are the key properties of N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 565.83 g/mol, XLogP of 2.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4S)-4-[(5-bromo-2-chloropyrimidin-4-yl)amino]-5-hydroxypentoxy]-4-nitrophenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 91260690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).