N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide

C20H18FN5O3S — CID 135705812

IUPACN-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1
InChIInChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKOXKITOGIQABDH-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.78
Rot. Bonds6

About N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide

N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide (PubChem CID 135705812) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
PubChem CID135705812
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC NameN-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1
InChIInChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyKOXKITOGIQABDH-UHFFFAOYSA-N
XLogP2.78
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-amino-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705811
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705810
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
N-[4-amino-2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135700816
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135700650
N-[4-amino-2-(2-anilino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714738
N-[4-amino-6-oxo-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-difluorobenzamide
CID 135705879
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
ethyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714770
N-[4-amino-2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135714765
2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714784
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide (CID 135705812) is N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccccc3F)[nH]c2=O)cc1.
What is the InChIKey of N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is KOXKITOGIQABDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c1-11-6-8-12(9-7-11)18(28)24-16-17(22)25-20(26-19(16)29)30-10-15(27)23-14-5-3-2-4-13(14)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29).
What are the key properties of N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide?
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 2.78, 6 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-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 135705812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).