2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C13H18F4N4O — CID 59415303

IUPAC2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(CCF)CCC(F)(F)F)CCNC2
InChIInChI=1S/C13H18F4N4O/c14-5-2-8(1-4-13(15,16)17)21-11(22)9-3-6-19-7-10(9)20-12(21)18/h8,19H,1-7H2,(H2,18,20)
InChIKeyBQBZJGYWVTZDDP-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.71
Rot. Bonds5

About 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415303) has the molecular formula C13H18F4N4O and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID59415303
Molecular FormulaC13H18F4N4O
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(CCF)CCC(F)(F)F)CCNC2
InChIInChI=1S/C13H18F4N4O/c14-5-2-8(1-4-13(15,16)17)21-11(22)9-3-6-19-7-10(9)20-12(21)18/h8,19H,1-7H2,(H2,18,20)
InChIKeyBQBZJGYWVTZDDP-UHFFFAOYSA-N
XLogP1.71
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 59415303) is 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(CCF)CCC(F)(F)F)CCNC2.
What is the InChIKey of 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BQBZJGYWVTZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O/c14-5-2-8(1-4-13(15,16)17)21-11(22)9-3-6-19-7-10(9)20-12(21)18/h8,19H,1-7H2,(H2,18,20).
What are the key properties of 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 322.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,6,6,6-tetrafluorohexan-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).