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

C14H11FN4O2S — CID 135714816

IUPACN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
SMILESC#CCSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H11FN4O2S/c1-2-7-22-14-18-11(16)10(13(21)19-14)17-12(20)8-3-5-9(15)6-4-8/h1,3-6H,7H2,(H,17,20)(H3,16,18,19,21)
InChIKeyOPHASAGZTCIRHP-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.47
Rot. Bonds4

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

N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide (PubChem CID 135714816) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
PubChem CID135714816
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC NameN-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
SMILESC#CCSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H11FN4O2S/c1-2-7-22-14-18-11(16)10(13(21)19-14)17-12(20)8-3-5-9(15)6-4-8/h1,3-6H,7H2,(H,17,20)(H3,16,18,19,21)
InChIKeyOPHASAGZTCIRHP-UHFFFAOYSA-N
XLogP1.47
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.47
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-(trifluoromethyl)benzamide
CID 135701115
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705758
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
N-[4-amino-2-(2-hydroxyethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701117

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide?
The IUPAC name of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide (CID 135714816) is N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide?
The canonical SMILES for N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide is C#CCSc1nc(N)c(NC(=O)c2ccc(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-fluorobenzamide?
The InChIKey is OPHASAGZTCIRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-2-7-22-14-18-11(16)10(13(21)19-14)17-12(20)8-3-5-9(15)6-4-8/h1,3-6H,7H2,(H,17,20)(H3,16,18,19,21).
What are the key properties of N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide?
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide has a molecular weight of 318.33 g/mol, XLogP of 1.47, 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-fluorobenzamide is sourced from PubChem (CID 135714816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).