1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H16F5N3O2 — CID 134109464

IUPAC1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCCC#Cc1c(F)cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1F
InChIInChI=1S/C18H16F5N3O2/c1-2-3-4-5-6-7-12-13(19)8-11(9-14(12)20)25-16(27)10-15(18(21,22)23)26(24)17(25)28/h8-10H,2-5,24H2,1H3
InChIKeyONAHDVZEANQWEG-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.94
Rot. Bonds4

About 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione

1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 134109464) has the molecular formula C18H16F5N3O2 and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID134109464
Molecular FormulaC18H16F5N3O2
Molecular Weight401.34 g/mol
Exact Mass401.12
IUPAC Name1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCCCC#Cc1c(F)cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1F
InChIInChI=1S/C18H16F5N3O2/c1-2-3-4-5-6-7-12-13(19)8-11(9-14(12)20)25-16(27)10-15(18(21,22)23)26(24)17(25)28/h8-10H,2-5,24H2,1H3
InChIKeyONAHDVZEANQWEG-UHFFFAOYSA-N
XLogP2.94
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54104653
1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21462902
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
3-amino-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142226617
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156790
1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15484197
1-amino-3-[4-chloro-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056477
1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
CID 170854926
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056483

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 134109464) is 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCCCC#Cc1c(F)cc(-n2c(=O)cc(C(F)(F)F)n(N)c2=O)cc1F.
What is the InChIKey of 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ONAHDVZEANQWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N3O2/c1-2-3-4-5-6-7-12-13(19)8-11(9-14(12)20)25-16(27)10-15(18(21,22)23)26(24)17(25)28/h8-10H,2-5,24H2,1H3.
What are the key properties of 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 401.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,5-difluoro-4-hept-1-ynylphenyl)-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 134109464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).