4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one

C12H21ClN4O2 — CID 114436004

IUPAC4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC(CCN(C)C)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C12H21ClN4O2/c1-9(4-5-16(2)3)15-10-8-14-17(6-7-18)12(19)11(10)13/h8-9,15,18H,4-7H2,1-3H3
InChIKeyCEVQANBFVMFOCX-UHFFFAOYSA-N
MW288.78 g/mol
LogP0.64
Rot. Bonds7

About 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one

4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114436004) has the molecular formula C12H21ClN4O2 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114436004
Molecular FormulaC12H21ClN4O2
Molecular Weight288.78 g/mol
Exact Mass288.14
IUPAC Name4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC(CCN(C)C)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C12H21ClN4O2/c1-9(4-5-16(2)3)15-10-8-14-17(6-7-18)12(19)11(10)13/h8-9,15,18H,4-7H2,1-3H3
InChIKeyCEVQANBFVMFOCX-UHFFFAOYSA-N
XLogP0.64
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-hydroxybutan-2-ylamino)pyridazin-3-one
CID 114441261
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115657305
4-chloro-2-[2-(dimethylamino)ethyl]-5-(pentan-2-ylamino)pyridazin-3-one
CID 114432002
4-chloro-5-(heptan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435383
4-chloro-2-(2-hydroxyethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 114431361
4-chloro-2-(2-hydroxyethyl)-5-(1-methylsulfanylpropan-2-ylamino)pyridazin-3-one
CID 114442164
4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114443381
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439437
4-chloro-2-[2-(dimethylamino)ethyl]-5-(1-methylsulfonylpropan-2-ylamino)pyridazin-3-one
CID 114438987
4-chloro-5-[4-(furan-2-yl)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114436029
4-chloro-2-(2-hydroxyethyl)-5-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridazin-3-one
CID 114442513
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439436

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114436004) is 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one is CC(CCN(C)C)Nc1cnn(CCO)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is CEVQANBFVMFOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN4O2/c1-9(4-5-16(2)3)15-10-8-14-17(6-7-18)12(19)11(10)13/h8-9,15,18H,4-7H2,1-3H3.
What are the key properties of 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 288.78 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(dimethylamino)butan-2-ylamino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114436004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).