2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

C19H20FN5O3S — CID 7110301

IUPAC2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H20FN5O3S/c1-4-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-9-11-5-7-12(20)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,21,26)
InChIKeyCGIHGKTXADUZON-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.14
Rot. Bonds6

About 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide

2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 7110301) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID7110301
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H20FN5O3S/c1-4-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-9-11-5-7-12(20)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,21,26)
InChIKeyCGIHGKTXADUZON-UHFFFAOYSA-N
XLogP1.14
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide 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 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 7110301) is 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is CGIHGKTXADUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-4-13-22-16-15(18(27)25(3)19(28)24(16)2)17(23-13)29-10-14(26)21-9-11-5-7-12(20)8-6-11/h5-8H,4,9-10H2,1-3H3,(H,21,26).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 417.47 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 7110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).