1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H13ClF3N3O3 — CID 54104653

IUPAC1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C14H13ClF3N3O3/c1-24-5-4-8-6-9(2-3-10(8)15)20-12(22)7-11(14(16,17)18)21(19)13(20)23/h2-3,6-7H,4-5,19H2,1H3
InChIKeyNCWSFBQNSXJLFM-UHFFFAOYSA-N
MW363.72 g/mol
LogP1.57
Rot. Bonds4

About 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 54104653) has the molecular formula C14H13ClF3N3O3 and a molecular weight of 363.72 g/mol. Its IUPAC name is 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID54104653
Molecular FormulaC14H13ClF3N3O3
Molecular Weight363.72 g/mol
Exact Mass363.06
IUPAC Name1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl
InChIInChI=1S/C14H13ClF3N3O3/c1-24-5-4-8-6-9(2-3-10(8)15)20-12(22)7-11(14(16,17)18)21(19)13(20)23/h2-3,6-7H,4-5,19H2,1H3
InChIKeyNCWSFBQNSXJLFM-UHFFFAOYSA-N
XLogP1.57
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.72
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 54104653) is 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is COCCc1cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)ccc1Cl.
What is the InChIKey of 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NCWSFBQNSXJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O3/c1-24-5-4-8-6-9(2-3-10(8)15)20-12(22)7-11(14(16,17)18)21(19)13(20)23/h2-3,6-7H,4-5,19H2,1H3.
What are the key properties of 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 363.72 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 54104653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).