N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

C18H18FN5O3S — CID 4163484

IUPACN-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H18FN5O3S/c1-10-21-15-14(17(26)24(3)18(27)23(15)2)16(22-10)28-9-13(25)20-8-11-4-6-12(19)7-5-11/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyCFXNXQAIWGIXLZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP0.88
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (PubChem CID 4163484) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
PubChem CID4163484
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C18H18FN5O3S/c1-10-21-15-14(17(26)24(3)18(27)23(15)2)16(22-10)28-9-13(25)20-8-11-4-6-12(19)7-5-11/h4-7H,8-9H2,1-3H3,(H,20,25)
InChIKeyCFXNXQAIWGIXLZ-UHFFFAOYSA-N
XLogP0.88
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide (CID 4163484) is N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is Cc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
The InChIKey is CFXNXQAIWGIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-10-21-15-14(17(26)24(3)18(27)23(15)2)16(22-10)28-9-13(25)20-8-11-4-6-12(19)7-5-11/h4-7H,8-9H2,1-3H3,(H,20,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide has a molecular weight of 403.44 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide is sourced from PubChem (CID 4163484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).