N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

C14H13F3N4O3S — CID 135701117

IUPACN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESNc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3S/c15-14(16,17)8-3-1-7(2-4-8)11(23)19-9-10(18)20-13(21-12(9)24)25-6-5-22/h1-4,22H,5-6H2,(H,19,23)(H3,18,20,21,24)
InChIKeyXRZXUYWFRWCSED-UHFFFAOYSA-N
MW374.34 g/mol
LogP1.71
Rot. Bonds5

About N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide

N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 135701117) has the molecular formula C14H13F3N4O3S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
PubChem CID135701117
Molecular FormulaC14H13F3N4O3S
Molecular Weight374.34 g/mol
Exact Mass374.07
IUPAC NameN-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
SMILESNc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N4O3S/c15-14(16,17)8-3-1-7(2-4-8)11(23)19-9-10(18)20-13(21-12(9)24)25-6-5-22/h1-4,22H,5-6H2,(H,19,23)(H3,18,20,21,24)
InChIKeyXRZXUYWFRWCSED-UHFFFAOYSA-N
XLogP1.71
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135701115
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-(2-methoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714732
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
N-[4-amino-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714725
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
N-[4-amino-2-(2-ethoxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700917
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide (CID 135701117) is N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is XRZXUYWFRWCSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O3S/c15-14(16,17)8-3-1-7(2-4-8)11(23)19-9-10(18)20-13(21-12(9)24)25-6-5-22/h1-4,22H,5-6H2,(H,19,23)(H3,18,20,21,24).
What are the key properties of N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide?
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 374.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135701117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).