3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one

C18H25N5O — CID 75496170

IUPAC3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ncnc3c2CCCCC3)c1CC
InChIInChI=1S/C18H25N5O/c1-3-12-14(18(24)23-22-15(12)4-2)10-19-17-13-8-6-5-7-9-16(13)20-11-21-17/h11H,3-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyTYUQBZOGVJEGGA-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.57
Rot. Bonds5

About 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one

3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one (PubChem CID 75496170) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one
PubChem CID75496170
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one
SMILESCCc1n[nH]c(=O)c(CNc2ncnc3c2CCCCC3)c1CC
InChIInChI=1S/C18H25N5O/c1-3-12-14(18(24)23-22-15(12)4-2)10-19-17-13-8-6-5-7-9-16(13)20-11-21-17/h11H,3-10H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyTYUQBZOGVJEGGA-UHFFFAOYSA-N
XLogP2.57
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one (CID 75496170) is 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2ncnc3c2CCCCC3)c1CC.
What is the InChIKey of 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one?
The InChIKey is TYUQBZOGVJEGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-3-12-14(18(24)23-22-15(12)4-2)10-19-17-13-8-6-5-7-9-16(13)20-11-21-17/h11H,3-10H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one?
3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one has a molecular weight of 327.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 75496170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).