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

C19H14F2N6O2 — CID 178058884

IUPAC3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc(C3CC3)c2)c(=O)c1-n1nnc2cc(F)c(F)cc21
InChIInChI=1S/C19H14F2N6O2/c1-9-17(27-16-6-14(21)13(20)5-15(16)24-25-27)18(28)26(19(29)23-9)12-4-11(7-22-8-12)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,23,29)
InChIKeyDSQTXJSHCOSTPM-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.12
Rot. Bonds3

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

3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 178058884) has the molecular formula C19H14F2N6O2 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID178058884
Molecular FormulaC19H14F2N6O2
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)n(-c2cncc(C3CC3)c2)c(=O)c1-n1nnc2cc(F)c(F)cc21
InChIInChI=1S/C19H14F2N6O2/c1-9-17(27-16-6-14(21)13(20)5-15(16)24-25-27)18(28)26(19(29)23-9)12-4-11(7-22-8-12)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,23,29)
InChIKeyDSQTXJSHCOSTPM-UHFFFAOYSA-N
XLogP2.12
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione (CID 178058884) is 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)n(-c2cncc(C3CC3)c2)c(=O)c1-n1nnc2cc(F)c(F)cc21.
What is the InChIKey of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is DSQTXJSHCOSTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O2/c1-9-17(27-16-6-14(21)13(20)5-15(16)24-25-27)18(28)26(19(29)23-9)12-4-11(7-22-8-12)10-2-3-10/h4-8,10H,2-3H2,1H3,(H,23,29).
What are the key properties of 3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione?
3-(5-cyclopropyl-3-pyridinyl)-5-(5,6-difluorobenzotriazol-1-yl)-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 396.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178058884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).