tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate

C18H17ClF4N4O5 — CID 11619963

IUPACtert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H17ClF4N4O5/c1-17(2,3)32-15(30)25-24-14(29)8-5-11(10(20)6-9(8)19)27-13(28)7-12(18(21,22)23)26(4)16(27)31/h5-7H,1-4H3,(H,24,29)(H,25,30)
InChIKeyKYEDHXXLIOWBAM-UHFFFAOYSA-N
MW480.80 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate

tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate (PubChem CID 11619963) has the molecular formula C18H17ClF4N4O5 and a molecular weight of 480.80 g/mol. Its IUPAC name is tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate
PubChem CID11619963
Molecular FormulaC18H17ClF4N4O5
Molecular Weight480.80 g/mol
Exact Mass480.08
IUPAC Nametert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C18H17ClF4N4O5/c1-17(2,3)32-15(30)25-24-14(29)8-5-11(10(20)6-9(8)19)27-13(28)7-12(18(21,22)23)26(4)16(27)31/h5-7H,1-4H3,(H,24,29)(H,25,30)
InChIKeyKYEDHXXLIOWBAM-UHFFFAOYSA-N
XLogP2.52
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate (CID 11619963) is tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NNC(=O)OC(C)(C)C)c(Cl)cc2F)c1=O.
What is the InChIKey of tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate?
The InChIKey is KYEDHXXLIOWBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N4O5/c1-17(2,3)32-15(30)25-24-14(29)8-5-11(10(20)6-9(8)19)27-13(28)7-12(18(21,22)23)26(4)16(27)31/h5-7H,1-4H3,(H,24,29)(H,25,30).
What are the key properties of tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate?
tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate has a molecular weight of 480.80 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]amino]carbamate is sourced from PubChem (CID 11619963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).