4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine

C26H23N5O — CID 71583986

IUPAC4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
SMILESc1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)n3)ccc2c1
InChIInChI=1S/C26H23N5O/c1-2-6-19-17-20(10-9-18(19)5-1)25-29-22-7-3-4-8-23(22)31(25)24-11-14-27-26(30-24)28-21-12-15-32-16-13-21/h1-11,14,17,21H,12-13,15-16H2,(H,27,28,30)
InChIKeyPFISUKKTQWGHME-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.23
Rot. Bonds4

About 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine

4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 71583986) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID71583986
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
SMILESc1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)n3)ccc2c1
InChIInChI=1S/C26H23N5O/c1-2-6-19-17-20(10-9-18(19)5-1)25-29-22-7-3-4-8-23(22)31(25)24-11-14-27-26(30-24)28-21-12-15-32-16-13-21/h1-11,14,17,21H,12-13,15-16H2,(H,27,28,30)
InChIKeyPFISUKKTQWGHME-UHFFFAOYSA-N
XLogP5.23
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine (CID 71583986) is 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine is c1ccc2cc(-c3nc4ccccc4n3-c3ccnc(NC4CCOCC4)n3)ccc2c1.
What is the InChIKey of 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is PFISUKKTQWGHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-2-6-19-17-20(10-9-18(19)5-1)25-29-22-7-3-4-8-23(22)31(25)24-11-14-27-26(30-24)28-21-12-15-32-16-13-21/h1-11,14,17,21H,12-13,15-16H2,(H,27,28,30).
What are the key properties of 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine?
4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 421.50 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-naphthalen-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 71583986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).