(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate

C12H14F2N2O4 — CID 59876014

IUPAC(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate
SMILESCCCc1cnc(C(=O)OC2COC(F)(F)OC2)nc1
InChIInChI=1S/C12H14F2N2O4/c1-2-3-8-4-15-10(16-5-8)11(17)20-9-6-18-12(13,14)19-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyDLQFARRPZRRYPI-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.55
Rot. Bonds4

About (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate

(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate (PubChem CID 59876014) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate.

Molecular Properties

Compound Name(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate
PubChem CID59876014
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate
SMILESCCCc1cnc(C(=O)OC2COC(F)(F)OC2)nc1
InChIInChI=1S/C12H14F2N2O4/c1-2-3-8-4-15-10(16-5-8)11(17)20-9-6-18-12(13,14)19-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyDLQFARRPZRRYPI-UHFFFAOYSA-N
XLogP1.55
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate?
The IUPAC name of (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate (CID 59876014) is (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate.
What is the SMILES notation for (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate?
The canonical SMILES for (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate is CCCc1cnc(C(=O)OC2COC(F)(F)OC2)nc1.
What is the InChIKey of (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate?
The InChIKey is DLQFARRPZRRYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c1-2-3-8-4-15-10(16-5-8)11(17)20-9-6-18-12(13,14)19-7-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate?
(2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate has a molecular weight of 288.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-1,3-dioxan-5-yl) 5-propylpyrimidine-2-carboxylate is sourced from PubChem (CID 59876014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).