2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol

C18H26ClN7O — CID 19962304

IUPAC2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol
SMILESCCCCN(CCO)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIInChI=1S/C18H26ClN7O/c1-3-5-8-26(9-10-27)25-24-15-11-12(6-7-13(15)19)16-14(4-2)22-18(21)23-17(16)20/h6-7,11,27H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)/b25-24+
InChIKeyQEGXFNSUFAIZPT-OCOZRVBESA-N
MW391.91 g/mol
LogP3.62
Rot. Bonds9

About 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol

2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol (PubChem CID 19962304) has the molecular formula C18H26ClN7O and a molecular weight of 391.91 g/mol. Its IUPAC name is 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol
PubChem CID19962304
Molecular FormulaC18H26ClN7O
Molecular Weight391.91 g/mol
Exact Mass391.19
IUPAC Name2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol
SMILESCCCCN(CCO)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl
InChIInChI=1S/C18H26ClN7O/c1-3-5-8-26(9-10-27)25-24-15-11-12(6-7-13(15)19)16-14(4-2)22-18(21)23-17(16)20/h6-7,11,27H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)/b25-24+
InChIKeyQEGXFNSUFAIZPT-OCOZRVBESA-N
XLogP3.62
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
5-[4-chloro-3-[(4-chlorophenyl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
CID 134112066
5-[2-(3,4-dichlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
CID 11452730
5-[4-chloro-3-(cyclopentylamino)phenyl]-6-ethylpyrimidine-2,4-diamine;trihydrochloride
CID 134124738
5-[2-(4-chlorophenyl)-3-hydroxybenzimidazol-5-yl]-6-ethylpyrimidine-2,4-diamine
CID 11417648
5-(2,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 10902094
6-ethyl-5-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10265764
5-(4-chlorophenyl)-4,6-diethylpyrimidin-2-amine
CID 25099412
6-ethyl-5-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 10062289
4-(2,4-diamino-6-ethylpyrimidin-5-yl)benzaldehyde
CID 86061883
4-aminobenzenesulfonamide;5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 70020180
5-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
CID 14278798

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol?
The IUPAC name of 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol (CID 19962304) is 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol?
The canonical SMILES for 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol is CCCCN(CCO)/N=N/c1cc(-c2c(N)nc(N)nc2CC)ccc1Cl.
What is the InChIKey of 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol?
The InChIKey is QEGXFNSUFAIZPT-OCOZRVBESA-N. The full InChI is InChI=1S/C18H26ClN7O/c1-3-5-8-26(9-10-27)25-24-15-11-12(6-7-13(15)19)16-14(4-2)22-18(21)23-17(16)20/h6-7,11,27H,3-5,8-10H2,1-2H3,(H4,20,21,22,23)/b25-24+.
What are the key properties of 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol?
2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol has a molecular weight of 391.91 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethanol is sourced from PubChem (CID 19962304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).