N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide

C14H18F3N5O4 — CID 2482695

IUPACN-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC#N)c1=O
InChIInChI=1S/C14H18F3N5O4/c1-3-5-21-10(19)9(11(23)22(6-4-18)13(21)25)20(7-8-26-2)12(24)14(15,16)17/h3,5-8,19H2,1-2H3
InChIKeyKYCYABYKJPXKCL-UHFFFAOYSA-N
MW377.32 g/mol
LogP0.07
Rot. Bonds7

About N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide

N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide (PubChem CID 2482695) has the molecular formula C14H18F3N5O4 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide
PubChem CID2482695
Molecular FormulaC14H18F3N5O4
Molecular Weight377.32 g/mol
Exact Mass377.13
IUPAC NameN-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC#N)c1=O
InChIInChI=1S/C14H18F3N5O4/c1-3-5-21-10(19)9(11(23)22(6-4-18)13(21)25)20(7-8-26-2)12(24)14(15,16)17/h3,5-8,19H2,1-2H3
InChIKeyKYCYABYKJPXKCL-UHFFFAOYSA-N
XLogP0.07
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide (CID 2482695) is N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide is CCCn1c(N)c(N(CCOC)C(=O)C(F)(F)F)c(=O)n(CC#N)c1=O.
What is the InChIKey of N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide?
The InChIKey is KYCYABYKJPXKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O4/c1-3-5-21-10(19)9(11(23)22(6-4-18)13(21)25)20(7-8-26-2)12(24)14(15,16)17/h3,5-8,19H2,1-2H3.
What are the key properties of N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide?
N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide has a molecular weight of 377.32 g/mol, XLogP of 0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(cyanomethyl)-2,6-dioxo-3-propylpyrimidin-5-yl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 2482695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).