1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H22N4O5S — CID 24626809

IUPAC1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C22H22N4O5S/c1-30-13-7-8-16(31-2)14(9-13)15(27)10-32-21-17-19(23-18(24-21)11-3-4-11)26(12-5-6-12)22(29)25-20(17)28/h7-9,11-12H,3-6,10H2,1-2H3,(H,25,28,29)
InChIKeyXZHIDSIRKWRJOI-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.68
Rot. Bonds8

About 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 24626809) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID24626809
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1
InChIInChI=1S/C22H22N4O5S/c1-30-13-7-8-16(31-2)14(9-13)15(27)10-32-21-17-19(23-18(24-21)11-3-4-11)26(12-5-6-12)22(29)25-20(17)28/h7-9,11-12H,3-6,10H2,1-2H3,(H,25,28,29)
InChIKeyXZHIDSIRKWRJOI-UHFFFAOYSA-N
XLogP2.68
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,7-dicyclopropyl-5-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205384
1,7-dicyclopropyl-5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31607937
1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623268
1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205026
(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 31207410
1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205976
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methylsulfonylphenyl)acetamide
CID 24623353
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 24623325
1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31204670
1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623261
7-cyclohexyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561688
1-(2,5-dimethoxyphenyl)-2-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1435401

Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 24626809) is 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(OC)c(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1.
What is the InChIKey of 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XZHIDSIRKWRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-30-13-7-8-16(31-2)14(9-13)15(27)10-32-21-17-19(23-18(24-21)11-3-4-11)26(12-5-6-12)22(29)25-20(17)28/h7-9,11-12H,3-6,10H2,1-2H3,(H,25,28,29).
What are the key properties of 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 454.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 24626809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).