N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

C20H15BrN4O3S — CID 136507705

IUPACN-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H15BrN4O3S/c21-15-9-8-14(28-15)18(26)23-16-17(22)24-20(25-19(16)27)29-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,23,26)(H3,22,24,25,27)
InChIKeyXAAVOSWYIXDRLH-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.41
Rot. Bonds5

About N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide

N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (PubChem CID 136507705) has the molecular formula C20H15BrN4O3S and a molecular weight of 471.34 g/mol. Its IUPAC name is N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
PubChem CID136507705
Molecular FormulaC20H15BrN4O3S
Molecular Weight471.34 g/mol
Exact Mass470.00
IUPAC NameN-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
SMILESNc1nc(SCc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(Br)o1
InChIInChI=1S/C20H15BrN4O3S/c21-15-9-8-14(28-15)18(26)23-16-17(22)24-20(25-19(16)27)29-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,23,26)(H3,22,24,25,27)
InChIKeyXAAVOSWYIXDRLH-UHFFFAOYSA-N
XLogP4.41
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507720
N-[4-amino-2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507718
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696
N-[4-amino-2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507719
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135701184
N-[4-amino-6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507666
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507671
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135705924
N-[4-amino-6-oxo-2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135875315
methyl 4-[[2-[[4-amino-5-[(5-bromofuran-2-carbonyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 135900535
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide (CID 136507705) is N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is Nc1nc(SCc2cccc3ccccc23)[nH]c(=O)c1NC(=O)c1ccc(Br)o1.
What is the InChIKey of N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
The InChIKey is XAAVOSWYIXDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O3S/c21-15-9-8-14(28-15)18(26)23-16-17(22)24-20(25-19(16)27)29-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,23,26)(H3,22,24,25,27).
What are the key properties of N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide?
N-[4-amino-2-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide has a molecular weight of 471.34 g/mol, XLogP of 4.41, 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-(naphthalen-1-ylmethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 136507705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).