1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone

C19H16ClN5O2 — CID 5225484

IUPAC1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C19H16ClN5O2/c1-11(26)13-3-7-15(8-4-13)21-18-23-17(20)24-19(25-18)22-16-9-5-14(6-10-16)12(2)27/h3-10H,1-2H3,(H2,21,22,23,24,25)
InChIKeyBHINCOORINTZPA-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone

1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone (PubChem CID 5225484) has the molecular formula C19H16ClN5O2 and a molecular weight of 381.82 g/mol. Its IUPAC name is 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone
PubChem CID5225484
Molecular FormulaC19H16ClN5O2
Molecular Weight381.82 g/mol
Exact Mass381.10
IUPAC Name1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C19H16ClN5O2/c1-11(26)13-3-7-15(8-4-13)21-18-23-17(20)24-19(25-18)22-16-9-5-14(6-10-16)12(2)27/h3-10H,1-2H3,(H2,21,22,23,24,25)
InChIKeyBHINCOORINTZPA-UHFFFAOYSA-N
XLogP4.42
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone (CID 5225484) is 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
The InChIKey is BHINCOORINTZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2/c1-11(26)13-3-7-15(8-4-13)21-18-23-17(20)24-19(25-18)22-16-9-5-14(6-10-16)12(2)27/h3-10H,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone has a molecular weight of 381.82 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-acetylanilino)-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 5225484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).