N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C16H12ClFN4O3S — CID 135701164

IUPACN-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESNc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C16H12ClFN4O3S/c17-9-3-1-4-10(18)8(9)7-26-16-21-13(19)12(15(24)22-16)20-14(23)11-5-2-6-25-11/h1-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyOARCBGYNPSODFP-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.28
Rot. Bonds5

About N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135701164) has the molecular formula C16H12ClFN4O3S and a molecular weight of 394.82 g/mol. Its IUPAC name is N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135701164
Molecular FormulaC16H12ClFN4O3S
Molecular Weight394.82 g/mol
Exact Mass394.03
IUPAC NameN-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESNc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1
InChIInChI=1S/C16H12ClFN4O3S/c17-9-3-1-4-10(18)8(9)7-26-16-21-13(19)12(15(24)22-16)20-14(23)11-5-2-6-25-11/h1-6H,7H2,(H,20,23)(H3,19,21,22,24)
InChIKeyOARCBGYNPSODFP-UHFFFAOYSA-N
XLogP3.28
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Furan-2-carboxylic acid [1-(2-chloro-6-fluoro-benzyl)-5-methyl-2-oxo-1,2-dihydro-pyridin-3-yl]-amide
CID 6488652
[2-[(2-Chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(furan-2-yl)methanone
CID 3543275
(2-((3-fluorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)(furan-2-yl)methanone
CID 3646578
[2-[(2-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(furan-2-yl)methanone
CID 4088356
Benzyl 2-((4-amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135449175
2-[(3-Chlorobenzyl)thio]-6-(2-furyl)-4-pyrimidinol
CID 135509387
N-{2-[(2-chloro-6-fluorobenzyl)sulfanyl]ethyl}furan-2-carboxamide
CID 654321
[2-(3-Chloro-4-methylphenyl)imino-1,3-thiazinan-3-yl]-(furan-2-yl)methanone
CID 2088468
[2-[(2-Chloro-6-fluorophenyl)methylthio]-4,5-dihydroimidazol-1-yl]-(2-furanyl)methanone
CID 3242469
[2-[(4-Fluorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(furan-2-yl)methanone
CID 3334605
[2-[(3-Chlorophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(furan-2-yl)methanone
CID 4304292
N-(4-amino-2-((2-((2-chloro-5-(trifluoromethyl)phenyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135428289

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135701164) is N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1NC(=O)c1ccco1.
What is the InChIKey of N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is OARCBGYNPSODFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O3S/c17-9-3-1-4-10(18)8(9)7-26-16-21-13(19)12(15(24)22-16)20-14(23)11-5-2-6-25-11/h1-6H,7H2,(H,20,23)(H3,19,21,22,24).
What are the key properties of N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 394.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135701164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).