1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H25N5O3S — CID 31205026

IUPAC1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C
InChIInChI=1S/C23H25N5O3S/c1-4-9-27-12(2)10-16(13(27)3)17(29)11-32-22-18-20(24-19(25-22)14-5-6-14)28(15-7-8-15)23(31)26-21(18)30/h4,10,14-15H,1,5-9,11H2,2-3H3,(H,26,30,31)
InChIKeyRQIPIJTVZZSQNO-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.27
Rot. Bonds8

About 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 31205026) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID31205026
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESC=CCn1c(C)cc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C
InChIInChI=1S/C23H25N5O3S/c1-4-9-27-12(2)10-16(13(27)3)17(29)11-32-22-18-20(24-19(25-22)14-5-6-14)28(15-7-8-15)23(31)26-21(18)30/h4,10,14-15H,1,5-9,11H2,2-3H3,(H,26,30,31)
InChIKeyRQIPIJTVZZSQNO-UHFFFAOYSA-N
XLogP3.27
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24626809
1,7-dicyclopropyl-5-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205384
1,7-dicyclopropyl-5-(3-hydroxypropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205976
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
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
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98370480
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98947040
1,7-dicyclopropyl-5-(3-phenylpropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623261
1,7-dicyclopropyl-5-(naphthalen-1-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 31204670

Frequently Asked Questions

What is the IUPAC name of 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is C=CCn1c(C)cc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)c1C.
What is the InChIKey of 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is RQIPIJTVZZSQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-9-27-12(2)10-16(13(27)3)17(29)11-32-22-18-20(24-19(25-22)14-5-6-14)28(15-7-8-15)23(31)26-21(18)30/h4,10,14-15H,1,5-9,11H2,2-3H3,(H,26,30,31).
What are the key properties of 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 451.55 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dicyclopropyl-5-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 31205026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).