1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene

C22H20N2O — CID 174480869

IUPAC1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=c1ccnc[nH]1
InChIInChI=1S/C18H16.C4H4N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-4-1-2-5-3-6-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,5,6,7)
InChIKeyCCATVTDDATXTKS-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.18
Rot. Bonds

About 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene

1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene (PubChem CID 174480869) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene.

Molecular Properties

Compound Name1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene
PubChem CID174480869
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene
SMILESC1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=c1ccnc[nH]1
InChIInChI=1S/C18H16.C4H4N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-4-1-2-5-3-6-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,5,6,7)
InChIKeyCCATVTDDATXTKS-UHFFFAOYSA-N
XLogP4.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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7-fluoro-3,4,5,6-tetrahydrochrysene
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1H-pyrimidin-6-one
CID 20695
9-methyl-3,4,5,6-tetrahydrochrysene
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1,2-dihydronaphthalene;1,3-thiazole
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imidazolidin-2-one;1H-pyrimidin-6-one
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isoindole-1,3-dione;1-phenyl-3,4,5,6-tetrahydrochrysene
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3,4,5,6-tetrahydrochrysen-3-ylmethanamine
CID 174311075
2-azabicyclo[3.2.2]nona-1(7),3,5-triene;4-(3,4,5,6-tetrahydrochrysen-6-ylmethyl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene?
The IUPAC name of 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene (CID 174480869) is 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene.
What is the SMILES notation for 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene?
The canonical SMILES for 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene is C1=Cc2ccc3c(c2CC1)CCc1ccccc1-3.O=c1ccnc[nH]1.
What is the InChIKey of 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene?
The InChIKey is CCATVTDDATXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H4N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;7-4-1-2-5-3-6-4/h1-3,5-7,10,12H,4,8-9,11H2;1-3H,(H,5,6,7).
What are the key properties of 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene?
1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene has a molecular weight of 328.42 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrimidin-6-one;3,4,5,6-tetrahydrochrysene is sourced from PubChem (CID 174480869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).