5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one

C18H23ClN6O — CID 172904879

IUPAC5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ccnc(C(C)(C)C)n2)c(Cl)c1=O
InChIInChI=1S/C18H23ClN6O/c1-18(2,3)17-20-6-5-14(22-17)25-11-7-12(25)10-24(9-11)13-8-21-23(4)16(26)15(13)19/h5-6,8,11-12H,7,9-10H2,1-4H3
InChIKeyBQNADGXLBCAPKK-UHFFFAOYSA-N
MW374.88 g/mol
LogP1.99
Rot. Bonds2

About 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one

5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 172904879) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
PubChem CID172904879
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ccnc(C(C)(C)C)n2)c(Cl)c1=O
InChIInChI=1S/C18H23ClN6O/c1-18(2,3)17-20-6-5-14(22-17)25-11-7-12(25)10-24(9-11)13-8-21-23(4)16(26)15(13)19/h5-6,8,11-12H,7,9-10H2,1-4H3
InChIKeyBQNADGXLBCAPKK-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 172905060
4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 175651645
4-chloro-2-methyl-5-(6-pyrido[2,3-d]pyrimidin-4-yl-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridazin-3-one
CID 172905550
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172905570
4-chloro-5-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 171998702
4-chloro-5-[6-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-methylpyridazin-3-one
CID 172905838
4-chloro-2-methyl-5-(4-pyrimidin-4-ylpiperazin-1-yl)pyridazin-3-one
CID 171998786
3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
CID 172905002
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
CID 172905222
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
4-chloro-2-methyl-5-[3-(phenoxymethyl)piperidin-1-yl]pyridazin-3-one
CID 133308219

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one (CID 172904879) is 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N2CC3CC(C2)N3c2ccnc(C(C)(C)C)n2)c(Cl)c1=O.
What is the InChIKey of 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is BQNADGXLBCAPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-18(2,3)17-20-6-5-14(22-17)25-11-7-12(25)10-24(9-11)13-8-21-23(4)16(26)15(13)19/h5-6,8,11-12H,7,9-10H2,1-4H3.
What are the key properties of 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one?
5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 374.88 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-tert-butylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 172904879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).