N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide

C12H16F3N5O3 — CID 156747537

IUPACN-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nc(N(C)C=O)c(N(C)CCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H16F3N5O3/c1-7(22)16-11-17-9(20(3)6-21)8(10(23)18-11)19(2)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H2,16,17,18,22,23)
InChIKeyWLVCMYBUFGEKBE-UHFFFAOYSA-N
MW335.29 g/mol
LogP0.71
Rot. Bonds6

About N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide

N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide (PubChem CID 156747537) has the molecular formula C12H16F3N5O3 and a molecular weight of 335.29 g/mol. Its IUPAC name is N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
PubChem CID156747537
Molecular FormulaC12H16F3N5O3
Molecular Weight335.29 g/mol
Exact Mass335.12
IUPAC NameN-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nc(N(C)C=O)c(N(C)CCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C12H16F3N5O3/c1-7(22)16-11-17-9(20(3)6-21)8(10(23)18-11)19(2)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H2,16,17,18,22,23)
InChIKeyWLVCMYBUFGEKBE-UHFFFAOYSA-N
XLogP0.71
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide (CID 156747537) is N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide is CC(=O)Nc1nc(N(C)C=O)c(N(C)CCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
The InChIKey is WLVCMYBUFGEKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O3/c1-7(22)16-11-17-9(20(3)6-21)8(10(23)18-11)19(2)5-4-12(13,14)15/h6H,4-5H2,1-3H3,(H2,16,17,18,22,23).
What are the key properties of N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide?
N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide has a molecular weight of 335.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[formyl(methyl)amino]-5-[methyl(3,3,3-trifluoropropyl)amino]-6-oxo-1H-pyrimidin-2-yl]acetamide is sourced from PubChem (CID 156747537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).