2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one

C24H24N4O2 — CID 144948299

IUPAC2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(C(c2nccc(=O)[nH]2)C2(Oc3ccccc3)C=CC=CC2)nn1
InChIInChI=1S/C24H24N4O2/c1-17(2)19-11-12-20(28-27-19)22(23-25-16-13-21(29)26-23)24(14-7-4-8-15-24)30-18-9-5-3-6-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,25,26,29)
InChIKeyCXHBJIGRXJGRTA-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.15
Rot. Bonds6

About 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one

2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 144948299) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one
PubChem CID144948299
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one
SMILESCC(C)c1ccc(C(c2nccc(=O)[nH]2)C2(Oc3ccccc3)C=CC=CC2)nn1
InChIInChI=1S/C24H24N4O2/c1-17(2)19-11-12-20(28-27-19)22(23-25-16-13-21(29)26-23)24(14-7-4-8-15-24)30-18-9-5-3-6-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,25,26,29)
InChIKeyCXHBJIGRXJGRTA-UHFFFAOYSA-N
XLogP4.15
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one (CID 144948299) is 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one is CC(C)c1ccc(C(c2nccc(=O)[nH]2)C2(Oc3ccccc3)C=CC=CC2)nn1.
What is the InChIKey of 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is CXHBJIGRXJGRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17(2)19-11-12-20(28-27-19)22(23-25-16-13-21(29)26-23)24(14-7-4-8-15-24)30-18-9-5-3-6-10-18/h3-14,16-17,22H,15H2,1-2H3,(H,25,26,29).
What are the key properties of 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one?
2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 400.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenoxycyclohexa-2,4-dien-1-yl)-(6-propan-2-ylpyridazin-3-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 144948299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).