4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one

C14H23BrN4O — CID 114446257

IUPAC4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCNC1CCC(Nc2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-11-6-4-10(16-3)5-7-11/h8-11,16,18H,4-7H2,1-3H3
InChIKeyDOGIMHUFIPERGH-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.53
Rot. Bonds4

About 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114446257) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114446257
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCNC1CCC(Nc2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-11-6-4-10(16-3)5-7-11/h8-11,16,18H,4-7H2,1-3H3
InChIKeyDOGIMHUFIPERGH-UHFFFAOYSA-N
XLogP2.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436327
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436307
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-[(2-hydroxycyclopentyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439642

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (CID 114446257) is 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one is CNC1CCC(Nc2cnn(C(C)C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is DOGIMHUFIPERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-9(2)19-14(20)13(15)12(8-17-19)18-11-6-4-10(16-3)5-7-11/h8-11,16,18H,4-7H2,1-3H3.
What are the key properties of 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 343.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114446257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).