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

C24H22FN5O4S — CID 15993651

IUPACN-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H22FN5O4S/c1-29-21-19(23(32)30(2)24(29)33)22(28-20(27-21)15-6-10-17(34-3)11-7-15)35-13-18(31)26-12-14-4-8-16(25)9-5-14/h4-11H,12-13H2,1-3H3,(H,26,31)
InChIKeyUFPOYMKHHOFHJY-UHFFFAOYSA-N
MW495.54 g/mol
LogP2.25
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 15993651) has the molecular formula C24H22FN5O4S and a molecular weight of 495.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID15993651
Molecular FormulaC24H22FN5O4S
Molecular Weight495.54 g/mol
Exact Mass495.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H22FN5O4S/c1-29-21-19(23(32)30(2)24(29)33)22(28-20(27-21)15-6-10-17(34-3)11-7-15)35-13-18(31)26-12-14-4-8-16(25)9-5-14/h4-11H,12-13H2,1-3H3,(H,26,31)
InChIKeyUFPOYMKHHOFHJY-UHFFFAOYSA-N
XLogP2.25
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 15993651) is N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2nc(SCC(=O)NCc3ccc(F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is UFPOYMKHHOFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S/c1-29-21-19(23(32)30(2)24(29)33)22(28-20(27-21)15-6-10-17(34-3)11-7-15)35-13-18(31)26-12-14-4-8-16(25)9-5-14/h4-11H,12-13H2,1-3H3,(H,26,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 495.54 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 15993651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).