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

C18H20FN5O3S — CID 135700670

IUPACN-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C18H20FN5O3S/c19-12-7-3-2-6-11(12)16(26)21-14-15(20)22-18(23-17(14)27)28-10-13(25)24-8-4-1-5-9-24/h2-3,6-7H,1,4-5,8-10H2,(H,21,26)(H3,20,22,23,27)
InChIKeyYDEWCQLRMAWOHK-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.85
Rot. Bonds5

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

N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700670) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135700670
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC NameN-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C18H20FN5O3S/c19-12-7-3-2-6-11(12)16(26)21-14-15(20)22-18(23-17(14)27)28-10-13(25)24-8-4-1-5-9-24/h2-3,6-7H,1,4-5,8-10H2,(H,21,26)(H3,20,22,23,27)
InChIKeyYDEWCQLRMAWOHK-UHFFFAOYSA-N
XLogP1.85
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700670) is N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is YDEWCQLRMAWOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c19-12-7-3-2-6-11(12)16(26)21-14-15(20)22-18(23-17(14)27)28-10-13(25)24-8-4-1-5-9-24/h2-3,6-7H,1,4-5,8-10H2,(H,21,26)(H3,20,22,23,27).
What are the key properties of N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 405.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).