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

C20H18FN5O3S — CID 135705711

IUPACN-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18FN5O3S/c21-14-8-6-12(7-9-14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKJZINXPIGSQYKK-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.15
Rot. Bonds7

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

N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (PubChem CID 135705711) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
PubChem CID135705711
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESNc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccccc1
InChIInChI=1S/C20H18FN5O3S/c21-14-8-6-12(7-9-14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKJZINXPIGSQYKK-UHFFFAOYSA-N
XLogP2.15
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714745
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-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
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-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-(4-amino-6-oxo-2-phenacylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135705908
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (CID 135705711) is N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1ccccc1.
What is the InChIKey of N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The InChIKey is KJZINXPIGSQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-14-8-6-12(7-9-14)10-23-15(27)11-30-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 2.15, 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135705711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).