N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide

C8H6ClF3N4O3 — CID 135431855

IUPACN-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1nc(Cl)c(NC(=O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H6ClF3N4O3/c1-2(17)13-7-15-4(9)3(5(18)16-7)14-6(19)8(10,11)12/h1H3,(H,14,19)(H2,13,15,16,17,18)
InChIKeyDNMVLRJDLXWFHI-UHFFFAOYSA-N
MW298.61 g/mol
LogP0.88
Rot. Bonds2

About N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide

N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 135431855) has the molecular formula C8H6ClF3N4O3 and a molecular weight of 298.61 g/mol. Its IUPAC name is N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide
PubChem CID135431855
Molecular FormulaC8H6ClF3N4O3
Molecular Weight298.61 g/mol
Exact Mass298.01
IUPAC NameN-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1nc(Cl)c(NC(=O)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H6ClF3N4O3/c1-2(17)13-7-15-4(9)3(5(18)16-7)14-6(19)8(10,11)12/h1H3,(H,14,19)(H2,13,15,16,17,18)
InChIKeyDNMVLRJDLXWFHI-UHFFFAOYSA-N
XLogP0.88
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.61
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide (CID 135431855) is N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide is CC(=O)Nc1nc(Cl)c(NC(=O)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is DNMVLRJDLXWFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3N4O3/c1-2(17)13-7-15-4(9)3(5(18)16-7)14-6(19)8(10,11)12/h1H3,(H,14,19)(H2,13,15,16,17,18).
What are the key properties of N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide?
N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 298.61 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-4-chloro-6-oxo-1H-pyrimidin-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135431855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).