4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine

C18H18N6 — CID 147214755

IUPAC4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine
SMILESC/N=C/c1cnc(NC2C3CC2C3)nc1-n1cnc2ccccc21
InChIInChI=1S/C18H18N6/c1-19-8-13-9-20-18(22-16-11-6-12(16)7-11)23-17(13)24-10-21-14-4-2-3-5-15(14)24/h2-5,8-12,16H,6-7H2,1H3,(H,20,22,23)/b19-8+
InChIKeyCFWYFBMTBYFXGP-UFWORHAWSA-N
MW318.38 g/mol
LogP2.68
Rot. Bonds4

About 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine

4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine (PubChem CID 147214755) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine
PubChem CID147214755
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine
SMILESC/N=C/c1cnc(NC2C3CC2C3)nc1-n1cnc2ccccc21
InChIInChI=1S/C18H18N6/c1-19-8-13-9-20-18(22-16-11-6-12(16)7-11)23-17(13)24-10-21-14-4-2-3-5-15(14)24/h2-5,8-12,16H,6-7H2,1H3,(H,20,22,23)/b19-8+
InChIKeyCFWYFBMTBYFXGP-UFWORHAWSA-N
XLogP2.68
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine?
The IUPAC name of 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine (CID 147214755) is 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine is C/N=C/c1cnc(NC2C3CC2C3)nc1-n1cnc2ccccc21.
What is the InChIKey of 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine?
The InChIKey is CFWYFBMTBYFXGP-UFWORHAWSA-N. The full InChI is InChI=1S/C18H18N6/c1-19-8-13-9-20-18(22-16-11-6-12(16)7-11)23-17(13)24-10-21-14-4-2-3-5-15(14)24/h2-5,8-12,16H,6-7H2,1H3,(H,20,22,23)/b19-8+.
What are the key properties of 4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine?
4-(benzimidazol-1-yl)-N-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine has a molecular weight of 318.38 g/mol, XLogP of 2.68, 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-(2-bicyclo[1.1.1]pentanyl)-5-(methyliminomethyl)pyrimidin-2-amine is sourced from PubChem (CID 147214755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).