2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide

C17H13FN6O — CID 127038566

IUPAC2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3[nH]cnc23)c2cccc(F)c2n1
InChIInChI=1S/C17H13FN6O/c18-11-5-2-4-10-14(11)23-17(19)24-15(10)16(25)20-7-9-3-1-6-12-13(9)22-8-21-12/h1-6,8H,7H2,(H,20,25)(H,21,22)(H2,19,23,24)
InChIKeyVYLSCEYEEGPBTA-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.16
Rot. Bonds3

About 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide

2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide (PubChem CID 127038566) has the molecular formula C17H13FN6O and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide
PubChem CID127038566
Molecular FormulaC17H13FN6O
Molecular Weight336.33 g/mol
Exact Mass336.11
IUPAC Name2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide
SMILESNc1nc(C(=O)NCc2cccc3[nH]cnc23)c2cccc(F)c2n1
InChIInChI=1S/C17H13FN6O/c18-11-5-2-4-10-14(11)23-17(19)24-15(10)16(25)20-7-9-3-1-6-12-13(9)22-8-21-12/h1-6,8H,7H2,(H,20,25)(H,21,22)(H2,19,23,24)
InChIKeyVYLSCEYEEGPBTA-UHFFFAOYSA-N
XLogP2.16
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide?
The IUPAC name of 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide (CID 127038566) is 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide?
The canonical SMILES for 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide is Nc1nc(C(=O)NCc2cccc3[nH]cnc23)c2cccc(F)c2n1.
What is the InChIKey of 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide?
The InChIKey is VYLSCEYEEGPBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O/c18-11-5-2-4-10-14(11)23-17(19)24-15(10)16(25)20-7-9-3-1-6-12-13(9)22-8-21-12/h1-6,8H,7H2,(H,20,25)(H,21,22)(H2,19,23,24).
What are the key properties of 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide?
2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide has a molecular weight of 336.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1H-benzimidazol-4-ylmethyl)-8-fluoroquinazoline-4-carboxamide is sourced from PubChem (CID 127038566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).