1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea

C11H15F4N5O2 — CID 99800241

IUPAC1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea
SMILESCOc1ncnc(N(C)C)c1NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C11H15F4N5O2/c1-20(2)7-6(8(22-3)18-5-17-7)19-10(21)16-4-11(14,15)9(12)13/h5,9H,4H2,1-3H3,(H2,16,19,21)
InChIKeyORIWZKAROLKFSX-UHFFFAOYSA-N
MW325.27 g/mol
LogP1.57
Rot. Bonds6

About 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea

1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea (PubChem CID 99800241) has the molecular formula C11H15F4N5O2 and a molecular weight of 325.27 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea
PubChem CID99800241
Molecular FormulaC11H15F4N5O2
Molecular Weight325.27 g/mol
Exact Mass325.12
IUPAC Name1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea
SMILESCOc1ncnc(N(C)C)c1NC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C11H15F4N5O2/c1-20(2)7-6(8(22-3)18-5-17-7)19-10(21)16-4-11(14,15)9(12)13/h5,9H,4H2,1-3H3,(H2,16,19,21)
InChIKeyORIWZKAROLKFSX-UHFFFAOYSA-N
XLogP1.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea?
The IUPAC name of 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea (CID 99800241) is 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea.
What is the SMILES notation for 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea?
The canonical SMILES for 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea is COc1ncnc(N(C)C)c1NC(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea?
The InChIKey is ORIWZKAROLKFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4N5O2/c1-20(2)7-6(8(22-3)18-5-17-7)19-10(21)16-4-11(14,15)9(12)13/h5,9H,4H2,1-3H3,(H2,16,19,21).
What are the key properties of 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea?
1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea has a molecular weight of 325.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-6-methoxypyrimidin-5-yl]-3-(2,2,3,3-tetrafluoropropyl)urea is sourced from PubChem (CID 99800241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).