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

C24H31N5O3S — CID 98947040

IUPAC2-(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
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nc(C3CC3)nc3c1c(=O)[nH]c(=O)n3C1CC1)C2
InChIInChI=1S/C24H31N5O3S/c1-23(2)13-8-9-24(23,3)15(10-13)25-16(30)11-33-21-17-19(26-18(27-21)12-4-5-12)29(14-6-7-14)22(32)28-20(17)31/h12-15H,4-11H2,1-3H3,(H,25,30)(H,28,31,32)/t13-,15-,24-/m0/s1
InChIKeyIKVAVYCGGPASHE-WWDXNRJTSA-N
MW469.61 g/mol
LogP3.12
Rot. Bonds6

About 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

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 (PubChem CID 98947040) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID98947040
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-(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
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nc(C3CC3)nc3c1c(=O)[nH]c(=O)n3C1CC1)C2
InChIInChI=1S/C24H31N5O3S/c1-23(2)13-8-9-24(23,3)15(10-13)25-16(30)11-33-21-17-19(26-18(27-21)12-4-5-12)29(14-6-7-14)22(32)28-20(17)31/h12-15H,4-11H2,1-3H3,(H,25,30)(H,28,31,32)/t13-,15-,24-/m0/s1
InChIKeyIKVAVYCGGPASHE-WWDXNRJTSA-N
XLogP3.12
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(4-methylsulfonylphenyl)acetamide
CID 24623353
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-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 24623325
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
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-(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
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 17404005

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1nc(C3CC3)nc3c1c(=O)[nH]c(=O)n3C1CC1)C2.
What is the InChIKey of 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?
The InChIKey is IKVAVYCGGPASHE-WWDXNRJTSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-23(2)13-8-9-24(23,3)15(10-13)25-16(30)11-33-21-17-19(26-18(27-21)12-4-5-12)29(14-6-7-14)22(32)28-20(17)31/h12-15H,4-11H2,1-3H3,(H,25,30)(H,28,31,32)/t13-,15-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 469.61 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98947040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).