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

C17H18FN5O3S — CID 135700669

IUPACN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C17H18FN5O3S/c18-11-6-2-1-5-10(11)15(25)20-13-14(19)21-17(22-16(13)26)27-9-12(24)23-7-3-4-8-23/h1-2,5-6H,3-4,7-9H2,(H,20,25)(H3,19,21,22,26)
InChIKeyVFMXGNOHXKECRR-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.46
Rot. Bonds5

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

N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 135700669) has the molecular formula C17H18FN5O3S and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID135700669
Molecular FormulaC17H18FN5O3S
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC NameN-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide
SMILESNc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F
InChIInChI=1S/C17H18FN5O3S/c18-11-6-2-1-5-10(11)15(25)20-13-14(19)21-17(22-16(13)26)27-9-12(24)23-7-3-4-8-23/h1-2,5-6H,3-4,7-9H2,(H,20,25)(H3,19,21,22,26)
InChIKeyVFMXGNOHXKECRR-UHFFFAOYSA-N
XLogP1.46
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide (CID 135700669) is N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is Nc1nc(SCC(=O)N2CCCC2)[nH]c(=O)c1NC(=O)c1ccccc1F.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is VFMXGNOHXKECRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O3S/c18-11-6-2-1-5-10(11)15(25)20-13-14(19)21-17(22-16(13)26)27-9-12(24)23-7-3-4-8-23/h1-2,5-6H,3-4,7-9H2,(H,20,25)(H3,19,21,22,26).
What are the key properties of N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide?
N-[4-amino-6-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 391.43 g/mol, XLogP of 1.46, 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-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 135700669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).