4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine

C22H22N6 — CID 129086083

IUPAC4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine
SMILESc1ccc2c(c1)ncn2-c1ccnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H22N6/c1-4-14-27(15-5-1)18-10-8-17(9-11-18)25-22-23-13-12-21(26-22)28-16-24-19-6-2-3-7-20(19)28/h2-3,6-13,16H,1,4-5,14-15H2,(H,23,25,26)
InChIKeyPQDAVZUNMPHRFS-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.55
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 129086083) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine
PubChem CID129086083
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine
SMILESc1ccc2c(c1)ncn2-c1ccnc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C22H22N6/c1-4-14-27(15-5-1)18-10-8-17(9-11-18)25-22-23-13-12-21(26-22)28-16-24-19-6-2-3-7-20(19)28/h2-3,6-13,16H,1,4-5,14-15H2,(H,23,25,26)
InChIKeyPQDAVZUNMPHRFS-UHFFFAOYSA-N
XLogP4.55
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine (CID 129086083) is 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine is c1ccc2c(c1)ncn2-c1ccnc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is PQDAVZUNMPHRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-4-14-27(15-5-1)18-10-8-17(9-11-18)25-22-23-13-12-21(26-22)28-16-24-19-6-2-3-7-20(19)28/h2-3,6-13,16H,1,4-5,14-15H2,(H,23,25,26).
What are the key properties of 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 370.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 129086083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).