4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one

C18H17N3O — CID 72723906

IUPAC4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc2ccccc2c1Nc1ncccn1
InChIInChI=1S/C18H17N3O/c1-13(22)7-8-15-10-9-14-5-2-3-6-16(14)17(15)21-18-19-11-4-12-20-18/h2-6,9-12H,7-8H2,1H3,(H,19,20,21)
InChIKeyDEZRDGGCFZZAGP-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.89
Rot. Bonds5

About 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one

4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one (PubChem CID 72723906) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one
PubChem CID72723906
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one
SMILESCC(=O)CCc1ccc2ccccc2c1Nc1ncccn1
InChIInChI=1S/C18H17N3O/c1-13(22)7-8-15-10-9-14-5-2-3-6-16(14)17(15)21-18-19-11-4-12-20-18/h2-6,9-12H,7-8H2,1H3,(H,19,20,21)
InChIKeyDEZRDGGCFZZAGP-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one?
The IUPAC name of 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one (CID 72723906) is 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one.
What is the SMILES notation for 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one?
The canonical SMILES for 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one is CC(=O)CCc1ccc2ccccc2c1Nc1ncccn1.
What is the InChIKey of 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one?
The InChIKey is DEZRDGGCFZZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13(22)7-8-15-10-9-14-5-2-3-6-16(14)17(15)21-18-19-11-4-12-20-18/h2-6,9-12H,7-8H2,1H3,(H,19,20,21).
What are the key properties of 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one?
4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one has a molecular weight of 291.35 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(pyrimidin-2-ylamino)naphthalen-2-yl]butan-2-one is sourced from PubChem (CID 72723906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).