3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione

C22H16F2N6O2 — CID 178058950

IUPAC3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C3CC3)c2)c1=O
InChIInChI=1S/C22H16F2N6O2/c1-3-6-28-12(2)20(30-19-9-17(24)16(23)8-18(19)26-27-30)21(31)29(22(28)32)15-7-14(10-25-11-15)13-4-5-13/h1,7-11,13H,4-6H2,2H3
InChIKeyNUYNLADBLSDVRI-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.23
Rot. Bonds4

About 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione

3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 178058950) has the molecular formula C22H16F2N6O2 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID178058950
Molecular FormulaC22H16F2N6O2
Molecular Weight434.41 g/mol
Exact Mass434.13
IUPAC Name3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C3CC3)c2)c1=O
InChIInChI=1S/C22H16F2N6O2/c1-3-6-28-12(2)20(30-19-9-17(24)16(23)8-18(19)26-27-30)21(31)29(22(28)32)15-7-14(10-25-11-15)13-4-5-13/h1,7-11,13H,4-6H2,2H3
InChIKeyNUYNLADBLSDVRI-UHFFFAOYSA-N
XLogP2.23
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione (CID 178058950) is 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1c(C)c(-n2nnc3cc(F)c(F)cc32)c(=O)n(-c2cncc(C3CC3)c2)c1=O.
What is the InChIKey of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is NUYNLADBLSDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O2/c1-3-6-28-12(2)20(30-19-9-17(24)16(23)8-18(19)26-27-30)21(31)29(22(28)32)15-7-14(10-25-11-15)13-4-5-13/h1,7-11,13H,4-6H2,2H3.
What are the key properties of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 434.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 178058950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).