N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

C18H14ClFN4O2S — CID 135700725

IUPACN-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O2S/c19-11-7-5-10(6-8-11)9-27-18-23-15(21)14(17(26)24-18)22-16(25)12-3-1-2-4-13(12)20/h1-8H,9H2,(H,22,25)(H3,21,23,24,26)
InChIKeySWLGQVFNXCDIEE-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.69
Rot. Bonds5

About N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide

N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700725) has the molecular formula C18H14ClFN4O2S and a molecular weight of 404.85 g/mol. Its IUPAC name is N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135700725
Molecular FormulaC18H14ClFN4O2S
Molecular Weight404.85 g/mol
Exact Mass404.05
IUPAC NameN-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C18H14ClFN4O2S/c19-11-7-5-10(6-8-11)9-27-18-23-15(21)14(17(26)24-18)22-16(25)12-3-1-2-4-13(12)20/h1-8H,9H2,(H,22,25)(H3,21,23,24,26)
InChIKeySWLGQVFNXCDIEE-UHFFFAOYSA-N
XLogP3.69
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-amino-2-[(3-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700691
N-[4-amino-6-oxo-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700695
2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700710
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507719
N-[4-amino-6-oxo-2-[(1S)-1-phenylethyl]sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700688
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700678
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-(2-morpholin-4-ylethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700680
N-[4-amino-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
CID 135700673
ethyl (2R)-2-[[4-amino-5-[(2-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700707
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700725) is N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is SWLGQVFNXCDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O2S/c19-11-7-5-10(6-8-11)9-27-18-23-15(21)14(17(26)24-18)22-16(25)12-3-1-2-4-13(12)20/h1-8H,9H2,(H,22,25)(H3,21,23,24,26).
What are the key properties of N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 404.85 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).