N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide

C7H8F3N5O2 — CID 130154906

IUPACN-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)
InChIKeyXXXDROUZLVYCJE-UHFFFAOYSA-N
MW251.17 g/mol
LogP-0.55
Rot. Bonds1

About N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide

N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide (PubChem CID 130154906) has the molecular formula C7H8F3N5O2 and a molecular weight of 251.17 g/mol. Its IUPAC name is N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide
PubChem CID130154906
Molecular FormulaC7H8F3N5O2
Molecular Weight251.17 g/mol
Exact Mass251.06
IUPAC NameN-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide
SMILESCn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17)
InChIKeyXXXDROUZLVYCJE-UHFFFAOYSA-N
XLogP-0.55
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide (CID 130154906) is N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide is Cn1c(N)nc(N)c(NC(=O)C(F)(F)F)c1=O.
What is the InChIKey of N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide?
The InChIKey is XXXDROUZLVYCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5O2/c1-15-4(16)2(3(11)14-6(15)12)13-5(17)7(8,9)10/h11H2,1H3,(H2,12,14)(H,13,17).
What are the key properties of N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide?
N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide has a molecular weight of 251.17 g/mol, XLogP of -0.55, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diamino-1-methyl-6-oxopyrimidin-5-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 130154906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).