1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol

C21H16BrN3O — CID 25128840

IUPAC1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(Nc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-9-6-15(7-10-16)20(25-21-23-12-3-13-24-21)19-17-5-2-1-4-14(17)8-11-18(19)26/h1-13,20,26H,(H,23,24,25)
InChIKeyLJZSESWLOAVRPZ-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.30
Rot. Bonds4

About 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol

1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol (PubChem CID 25128840) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
PubChem CID25128840
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
SMILESOc1ccc2ccccc2c1C(Nc1ncccn1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O/c22-16-9-6-15(7-10-16)20(25-21-23-12-3-13-24-21)19-17-5-2-1-4-14(17)8-11-18(19)26/h1-13,20,26H,(H,23,24,25)
InChIKeyLJZSESWLOAVRPZ-UHFFFAOYSA-N
XLogP5.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol (CID 25128840) is 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol is Oc1ccc2ccccc2c1C(Nc1ncccn1)c1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol?
The InChIKey is LJZSESWLOAVRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-16-9-6-15(7-10-16)20(25-21-23-12-3-13-24-21)19-17-5-2-1-4-14(17)8-11-18(19)26/h1-13,20,26H,(H,23,24,25).
What are the key properties of 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol?
1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol has a molecular weight of 406.28 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol is sourced from PubChem (CID 25128840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).