N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide

C18H19ClF4N4O3 — CID 134102624

IUPACN-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(NC(=O)CC(C)(C)C)c2N)c1=O
InChIInChI=1S/C18H19ClF4N4O3/c1-17(2,3)7-11(28)25-14-8(19)5-9(20)15(13(14)24)27-12(29)6-10(18(21,22)23)26(4)16(27)30/h5-6H,7,24H2,1-4H3,(H,25,28)
InChIKeyPHKOBGZLZHRICM-UHFFFAOYSA-N
MW450.82 g/mol
LogP3.30
Rot. Bonds3

About N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide

N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide (PubChem CID 134102624) has the molecular formula C18H19ClF4N4O3 and a molecular weight of 450.82 g/mol. Its IUPAC name is N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
PubChem CID134102624
Molecular FormulaC18H19ClF4N4O3
Molecular Weight450.82 g/mol
Exact Mass450.11
IUPAC NameN-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(NC(=O)CC(C)(C)C)c2N)c1=O
InChIInChI=1S/C18H19ClF4N4O3/c1-17(2,3)7-11(28)25-14-8(19)5-9(20)15(13(14)24)27-12(29)6-10(18(21,22)23)26(4)16(27)30/h5-6H,7,24H2,1-4H3,(H,25,28)
InChIKeyPHKOBGZLZHRICM-UHFFFAOYSA-N
XLogP3.30
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
3-[7-chloro-5-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1-benzofuran-2-yl]propanoic acid
CID 21252168
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
CID 19702769
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide (CID 134102624) is N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(NC(=O)CC(C)(C)C)c2N)c1=O.
What is the InChIKey of N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is PHKOBGZLZHRICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O3/c1-17(2,3)7-11(28)25-14-8(19)5-9(20)15(13(14)24)27-12(29)6-10(18(21,22)23)26(4)16(27)30/h5-6H,7,24H2,1-4H3,(H,25,28).
What are the key properties of N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide?
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 450.82 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 134102624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).