7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C20H20FN5O3S — CID 16812399

IUPAC7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C20H20FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyOVLHSZPPEZGQSW-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.55
Rot. Bonds4

About 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16812399) has the molecular formula C20H20FN5O3S and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16812399
Molecular FormulaC20H20FN5O3S
Molecular Weight429.48 g/mol
Exact Mass429.13
IUPAC Name7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3F)nc2n(C)c1=O
InChIInChI=1S/C20H20FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyOVLHSZPPEZGQSW-UHFFFAOYSA-N
XLogP1.55
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702
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
7-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864622
1,3-dimethyl-7-(3-nitrophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864824
ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 16800716
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
7-cyclohexyl-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16801264
7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16800720
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
7-cyclopropyl-1,3-dimethyl-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7158959

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16812399) is 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccccc3F)nc2n(C)c1=O.
What is the InChIKey of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is OVLHSZPPEZGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S/c1-24-17-15(19(28)25(2)20(24)29)18(30-11-14(27)26-9-5-6-10-26)23-16(22-17)12-7-3-4-8-13(12)21/h3-4,7-8H,5-6,9-11H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 429.48 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16812399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).