5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine

C20H18N6O — CID 87417006

IUPAC5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCON=C(C)c1ccc2c(c1)ncn2-c1cccc(-c2cnc(N)nc2)c1
InChIInChI=1S/C20H18N6O/c1-13(25-27-2)14-6-7-19-18(9-14)24-12-26(19)17-5-3-4-15(8-17)16-10-22-20(21)23-11-16/h3-12H,1-2H3,(H2,21,22,23)
InChIKeyDVXYXMXCFLQLRU-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.44
Rot. Bonds4

About 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine

5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 87417006) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine
PubChem CID87417006
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine
SMILESCON=C(C)c1ccc2c(c1)ncn2-c1cccc(-c2cnc(N)nc2)c1
InChIInChI=1S/C20H18N6O/c1-13(25-27-2)14-6-7-19-18(9-14)24-12-26(19)17-5-3-4-15(8-17)16-10-22-20(21)23-11-16/h3-12H,1-2H3,(H2,21,22,23)
InChIKeyDVXYXMXCFLQLRU-UHFFFAOYSA-N
XLogP3.44
TPSA91.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine (CID 87417006) is 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine is CON=C(C)c1ccc2c(c1)ncn2-c1cccc(-c2cnc(N)nc2)c1.
What is the InChIKey of 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is DVXYXMXCFLQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c1-13(25-27-2)14-6-7-19-18(9-14)24-12-26(19)17-5-3-4-15(8-17)16-10-22-20(21)23-11-16/h3-12H,1-2H3,(H2,21,22,23).
What are the key properties of 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine?
5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 358.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(N-methoxy-C-methylcarbonimidoyl)benzimidazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 87417006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).