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

C21H22FN5O4S — CID 40774732

IUPAC2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C21H22FN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)13-7-3-4-8-14(13)22)32-11-15(28)23-10-12-6-5-9-31-12/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,23,28)/t12-/m1/s1
InChIKeyHBRKVURGWWIXOG-GFCCVEGCSA-N
MW459.50 g/mol
LogP1.22
Rot. Bonds6

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

2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 40774732) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID40774732
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C21H22FN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)13-7-3-4-8-14(13)22)32-11-15(28)23-10-12-6-5-9-31-12/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,23,28)/t12-/m1/s1
InChIKeyHBRKVURGWWIXOG-GFCCVEGCSA-N
XLogP1.22
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 43935887
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 18561744
2-[7-(4-ethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40863111
2-[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42150333
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
CID 7475859
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92869820
N-(oxolan-2-ylmethyl)-2-(1,3,6-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl)sulfanylacetamide
CID 44827563
2-(1,3-dimethyl-2,4-dioxo-6-propylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41411076
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2558937
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7637181

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 40774732) is 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cn1c(=O)c2c(SCC(=O)NC[C@H]3CCCO3)nc(-c3ccccc3F)nc2n(C)c1=O.
What is the InChIKey of 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is HBRKVURGWWIXOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-26-18-16(20(29)27(2)21(26)30)19(25-17(24-18)13-7-3-4-8-14(13)22)32-11-15(28)23-10-12-6-5-9-31-12/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,23,28)/t12-/m1/s1.
What are the key properties of 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 459.50 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40774732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).