4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine

C16H18ClN5O — CID 118979509

IUPAC4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine
SMILESClc1ncnc(Nc2ccc(N3CC4(CCOCC4)C3)cc2)n1
InChIInChI=1S/C16H18ClN5O/c17-14-18-11-19-15(21-14)20-12-1-3-13(4-2-12)22-9-16(10-22)5-7-23-8-6-16/h1-4,11H,5-10H2,(H,18,19,20,21)
InChIKeyZSZYAXVYFARDAC-UHFFFAOYSA-N
MW331.81 g/mol
LogP2.89
Rot. Bonds3

About 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine

4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 118979509) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine
PubChem CID118979509
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine
SMILESClc1ncnc(Nc2ccc(N3CC4(CCOCC4)C3)cc2)n1
InChIInChI=1S/C16H18ClN5O/c17-14-18-11-19-15(21-14)20-12-1-3-13(4-2-12)22-9-16(10-22)5-7-23-8-6-16/h1-4,11H,5-10H2,(H,18,19,20,21)
InChIKeyZSZYAXVYFARDAC-UHFFFAOYSA-N
XLogP2.89
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-fluorophenyl)-1,3,5-triazin-2-amine
CID 172686201
2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979780
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979251
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-[4-(4-chloro-1,3,5-triazin-2-yl)phenyl]morpholine
CID 175431223
4-chloro-N-(4-phenylmethoxyphenyl)-1,3,5-triazin-2-amine
CID 22496155
2-(4-nitrophenyl)-7-oxa-2-azaspiro[3.5]nonane
CID 118979580
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
4-chloro-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 23381719
6-chloro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 121468961
4-N-(2-chloropyrimidin-4-yl)-2-N-[4-[4-(methylamino)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 159568006

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine (CID 118979509) is 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine is Clc1ncnc(Nc2ccc(N3CC4(CCOCC4)C3)cc2)n1.
What is the InChIKey of 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is ZSZYAXVYFARDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c17-14-18-11-19-15(21-14)20-12-1-3-13(4-2-12)22-9-16(10-22)5-7-23-8-6-16/h1-4,11H,5-10H2,(H,18,19,20,21).
What are the key properties of 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine?
4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 331.81 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118979509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).