N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide

C15H11F3N4O2S — CID 135701115

IUPACN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
SMILESC#CCSc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H11F3N4O2S/c1-2-7-25-14-21-11(19)10(13(24)22-14)20-12(23)8-3-5-9(6-4-8)15(16,17)18/h1,3-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyVJLOHQOZYQIXGO-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.35
Rot. Bonds4

About N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide

N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 135701115) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID135701115
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC NameN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
SMILESC#CCSc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H11F3N4O2S/c1-2-7-25-14-21-11(19)10(13(24)22-14)20-12(23)8-3-5-9(6-4-8)15(16,17)18/h1,3-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyVJLOHQOZYQIXGO-UHFFFAOYSA-N
XLogP2.35
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701117
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-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
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-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide (CID 135701115) is N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide is C#CCSc1nc(N)c(NC(=O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is VJLOHQOZYQIXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c1-2-7-25-14-21-11(19)10(13(24)22-14)20-12(23)8-3-5-9(6-4-8)15(16,17)18/h1,3-6H,7H2,(H,20,23)(H3,19,21,22,24).
What are the key properties of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide?
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 368.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 135701115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).