2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide

C23H26FN5O3S — CID 44969522

IUPAC2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN1C(=O)C2C(SCC(=O)N(C)c3ccccc3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-27(14-9-5-4-6-10-14)17(30)13-33-21-18-20(28(2)23(32)29(3)22(18)31)25-19(26-21)15-11-7-8-12-16(15)24/h4-12,18-21,25-26H,13H2,1-3H3
InChIKeyFISKFLCXJIKVHP-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.21
Rot. Bonds5

About 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 44969522) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID44969522
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN1C(=O)C2C(SCC(=O)N(C)c3ccccc3)NC(c3ccccc3F)NC2N(C)C1=O
InChIInChI=1S/C23H26FN5O3S/c1-27(14-9-5-4-6-10-14)17(30)13-33-21-18-20(28(2)23(32)29(3)22(18)31)25-19(26-21)15-11-7-8-12-16(15)24/h4-12,18-21,25-26H,13H2,1-3H3
InChIKeyFISKFLCXJIKVHP-UHFFFAOYSA-N
XLogP2.21
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 44969522) is 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide is CN1C(=O)C2C(SCC(=O)N(C)c3ccccc3)NC(c3ccccc3F)NC2N(C)C1=O.
What is the InChIKey of 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is FISKFLCXJIKVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-27(14-9-5-4-6-10-14)17(30)13-33-21-18-20(28(2)23(32)29(3)22(18)31)25-19(26-21)15-11-7-8-12-16(15)24/h4-12,18-21,25-26H,13H2,1-3H3.
What are the key properties of 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 471.56 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 44969522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).