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

C20H17ClFN5O3S — CID 135705758

IUPACN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O3S/c21-14-4-2-1-3-12(14)9-24-15(28)10-31-20-26-17(23)16(19(30)27-20)25-18(29)11-5-7-13(22)8-6-11/h1-8H,9-10H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyCJZCLSXTPCKWSI-UHFFFAOYSA-N
MW461.91 g/mol
LogP2.81
Rot. Bonds7

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

N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide (PubChem CID 135705758) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
PubChem CID135705758
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC NameN-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESNc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN5O3S/c21-14-4-2-1-3-12(14)9-24-15(28)10-31-20-26-17(23)16(19(30)27-20)25-18(29)11-5-7-13(22)8-6-11/h1-8H,9-10H2,(H,24,28)(H,25,29)(H3,23,26,27,30)
InChIKeyCJZCLSXTPCKWSI-UHFFFAOYSA-N
XLogP2.81
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
N-[(2-chlorophenyl)methyl]-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561888
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-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide (CID 135705758) is N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide is Nc1nc(SCC(=O)NCc2ccccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The InChIKey is CJZCLSXTPCKWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c21-14-4-2-1-3-12(14)9-24-15(28)10-31-20-26-17(23)16(19(30)27-20)25-18(29)11-5-7-13(22)8-6-11/h1-8H,9-10H2,(H,24,28)(H,25,29)(H3,23,26,27,30).
What are the key properties of N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide?
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide has a molecular weight of 461.91 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 135705758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).