5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

C17H20Cl2N8O — CID 20533646

IUPAC5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC)n1.Nc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C10H8ClN3O.C7H12ClN5/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7;1-3-9-6-11-5(8)12-7(13-6)10-4-2/h1-6H,12H2;3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeySMTCIDAOPJFVIV-UHFFFAOYSA-N
MW423.31 g/mol
LogP2.86
Rot. Bonds5

About 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine

5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (PubChem CID 20533646) has the molecular formula C17H20Cl2N8O and a molecular weight of 423.31 g/mol. Its IUPAC name is 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
PubChem CID20533646
Molecular FormulaC17H20Cl2N8O
Molecular Weight423.31 g/mol
Exact Mass422.11
IUPAC Name5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Cl)nc(NCC)n1.Nc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C10H8ClN3O.C7H12ClN5/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7;1-3-9-6-11-5(8)12-7(13-6)10-4-2/h1-6H,12H2;3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeySMTCIDAOPJFVIV-UHFFFAOYSA-N
XLogP2.86
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine (CID 20533646) is 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is CCNc1nc(Cl)nc(NCC)n1.Nc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SMTCIDAOPJFVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O.C7H12ClN5/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7;1-3-9-6-11-5(8)12-7(13-6)10-4-2/h1-6H,12H2;3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine?
5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 423.31 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-2-phenylpyridazin-3-one;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 20533646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).