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

C20H18FN5O4S — CID 135705769

IUPACN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18FN5O4S/c1-30-12-8-6-11(7-9-12)23-15(27)10-31-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-3-5-14(13)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyGHIOSNIYTQFRRM-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.48
Rot. Bonds7

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

N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135705769) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135705769
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC NameN-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESCOc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18FN5O4S/c1-30-12-8-6-11(7-9-12)23-15(27)10-31-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-3-5-14(13)21/h2-9H,10H2,1H3,(H,23,27)(H,24,28)(H3,22,25,26,29)
InChIKeyGHIOSNIYTQFRRM-UHFFFAOYSA-N
XLogP2.48
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135705769) is N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is COc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is GHIOSNIYTQFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-30-12-8-6-11(7-9-12)23-15(27)10-31-20-25-17(22)16(19(29)26-20)24-18(28)13-4-2-3-5-14(13)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-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 443.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135705769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).