N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide

C18H18ClF3N4O3 — CID 58812525

IUPACN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)ncc(NC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-17(2,3)25-13(27)9-26-14(10-5-4-6-11(19)7-10)23-8-12(15(26)28)24-16(29)18(20,21)22/h4-8H,9H2,1-3H3,(H,24,29)(H,25,27)
InChIKeySLWIBMVOZZBVDU-UHFFFAOYSA-N
MW430.81 g/mol
LogP2.98
Rot. Bonds4

About N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 58812525) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID58812525
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC NameN-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)ncc(NC(=O)C(F)(F)F)c1=O
InChIInChI=1S/C18H18ClF3N4O3/c1-17(2,3)25-13(27)9-26-14(10-5-4-6-11(19)7-10)23-8-12(15(26)28)24-16(29)18(20,21)22/h4-8H,9H2,1-3H3,(H,24,29)(H,25,27)
InChIKeySLWIBMVOZZBVDU-UHFFFAOYSA-N
XLogP2.98
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 58812525) is N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide is CC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)ncc(NC(=O)C(F)(F)F)c1=O.
What is the InChIKey of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SLWIBMVOZZBVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-17(2,3)25-13(27)9-26-14(10-5-4-6-11(19)7-10)23-8-12(15(26)28)24-16(29)18(20,21)22/h4-8H,9H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 430.81 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58812525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).