4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C16H14F2N4O — CID 167133484

IUPAC4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC/C=C\CNc1nc(-c2c(F)cccc2F)nc2c1C(=O)NC2
InChIInChI=1S/C16H14F2N4O/c1-2-3-7-19-14-13-11(8-20-16(13)23)21-15(22-14)12-9(17)5-4-6-10(12)18/h2-6H,7-8H2,1H3,(H,20,23)(H,19,21,22)/b3-2-
InChIKeyKYJHCGVLKDVVCC-IHWYPQMZSA-N
MW316.31 g/mol
LogP2.65
Rot. Bonds4

About 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 167133484) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID167133484
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC/C=C\CNc1nc(-c2c(F)cccc2F)nc2c1C(=O)NC2
InChIInChI=1S/C16H14F2N4O/c1-2-3-7-19-14-13-11(8-20-16(13)23)21-15(22-14)12-9(17)5-4-6-10(12)18/h2-6H,7-8H2,1H3,(H,20,23)(H,19,21,22)/b3-2-
InChIKeyKYJHCGVLKDVVCC-IHWYPQMZSA-N
XLogP2.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 167133484) is 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is C/C=C\CNc1nc(-c2c(F)cccc2F)nc2c1C(=O)NC2.
What is the InChIKey of 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is KYJHCGVLKDVVCC-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-2-3-7-19-14-13-11(8-20-16(13)23)21-15(22-14)12-9(17)5-4-6-10(12)18/h2-6H,7-8H2,1H3,(H,20,23)(H,19,21,22)/b3-2-.
What are the key properties of 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 316.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-but-2-enyl]amino]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 167133484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).