N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C18H13ClF3N5O4S — CID 135428289

IUPACN-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C18H13ClF3N5O4S/c19-9-4-3-8(18(20,21)22)6-10(9)24-12(28)7-32-17-26-14(23)13(16(30)27-17)25-15(29)11-2-1-5-31-11/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyGHOOMJYTXLTZBD-UHFFFAOYSA-N
MW487.85 g/mol
LogP3.60
Rot. Bonds6

About N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135428289) has the molecular formula C18H13ClF3N5O4S and a molecular weight of 487.85 g/mol. Its IUPAC name is N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135428289
Molecular FormulaC18H13ClF3N5O4S
Molecular Weight487.85 g/mol
Exact Mass487.03
IUPAC NameN-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C18H13ClF3N5O4S/c19-9-4-3-8(18(20,21)22)6-10(9)24-12(28)7-32-17-26-14(23)13(16(30)27-17)25-15(29)11-2-1-5-31-11/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyGHOOMJYTXLTZBD-UHFFFAOYSA-N
XLogP3.60
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.85
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135428289) is N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1.
What is the InChIKey of N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is GHOOMJYTXLTZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N5O4S/c19-9-4-3-8(18(20,21)22)6-10(9)24-12(28)7-32-17-26-14(23)13(16(30)27-17)25-15(29)11-2-1-5-31-11/h1-6H,7H2,(H,24,28)(H,25,29)(H3,23,26,27,30).
What are the key properties of N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 487.85 g/mol, XLogP of 3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135428289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).