[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

C16H17F2N3 — CID 81424927

IUPAC[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESNCC1CCc2nc(Cc3cc(F)cc(F)c3)ncc2C1
InChIInChI=1S/C16H17F2N3/c17-13-4-11(5-14(18)7-13)6-16-20-9-12-3-10(8-19)1-2-15(12)21-16/h4-5,7,9-10H,1-3,6,8,19H2
InChIKeyVGQKMNMLVDNFGE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.41
Rot. Bonds3

About [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine

[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (PubChem CID 81424927) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.

Molecular Properties

Compound Name[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
PubChem CID81424927
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
SMILESNCC1CCc2nc(Cc3cc(F)cc(F)c3)ncc2C1
InChIInChI=1S/C16H17F2N3/c17-13-4-11(5-14(18)7-13)6-16-20-9-12-3-10(8-19)1-2-15(12)21-16/h4-5,7,9-10H,1-3,6,8,19H2
InChIKeyVGQKMNMLVDNFGE-UHFFFAOYSA-N
XLogP2.41
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The IUPAC name of [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine (CID 81424927) is [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine.
What is the SMILES notation for [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The canonical SMILES for [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is NCC1CCc2nc(Cc3cc(F)cc(F)c3)ncc2C1.
What is the InChIKey of [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
The InChIKey is VGQKMNMLVDNFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c17-13-4-11(5-14(18)7-13)6-16-20-9-12-3-10(8-19)1-2-15(12)21-16/h4-5,7,9-10H,1-3,6,8,19H2.
What are the key properties of [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine?
[2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine has a molecular weight of 289.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-difluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine is sourced from PubChem (CID 81424927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).