6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione

C12H5F15N2O2 — CID 152551011

IUPAC6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F15N2O2/c1-2-3(4(30)29-5(31)28-2)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1H3,(H2,28,29,30,31)
InChIKeyYNMHJNXJHAKFPN-UHFFFAOYSA-N
MW494.15 g/mol
LogP4.20
Rot. Bonds6

About 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione

6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione (PubChem CID 152551011) has the molecular formula C12H5F15N2O2 and a molecular weight of 494.15 g/mol. Its IUPAC name is 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione
PubChem CID152551011
Molecular FormulaC12H5F15N2O2
Molecular Weight494.15 g/mol
Exact Mass494.01
IUPAC Name6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H5F15N2O2/c1-2-3(4(30)29-5(31)28-2)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1H3,(H2,28,29,30,31)
InChIKeyYNMHJNXJHAKFPN-UHFFFAOYSA-N
XLogP4.20
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.15
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione (CID 152551011) is 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YNMHJNXJHAKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F15N2O2/c1-2-3(4(30)29-5(31)28-2)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h1H3,(H2,28,29,30,31).
What are the key properties of 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione?
6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione has a molecular weight of 494.15 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 152551011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).