N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C22H27N5O5S — CID 16520633

IUPACN-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc(OC)c1
InChIInChI=1S/C22H27N5O5S/c1-12(2)10-27-19-18(21(29)26(4)22(27)30)20(24-13(3)23-19)33-11-17(28)25-14-7-15(31-5)9-16(8-14)32-6/h7-9,12H,10-11H2,1-6H3,(H,25,28)
InChIKeyYVIQGFRTNVQZAT-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.20
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 16520633) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID16520633
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1cc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc(OC)c1
InChIInChI=1S/C22H27N5O5S/c1-12(2)10-27-19-18(21(29)26(4)22(27)30)20(24-13(3)23-19)33-11-17(28)25-14-7-15(31-5)9-16(8-14)32-6/h7-9,12H,10-11H2,1-6H3,(H,25,28)
InChIKeyYVIQGFRTNVQZAT-UHFFFAOYSA-N
XLogP2.20
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 16520569
N-(4-chlorophenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16520614
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
methyl 3-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanoate
CID 17411150
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
(2S)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 40795272
N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131
5-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3,7-dimethyl-1-(2-methylpropyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16520453
N-(5-chloro-2-methoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylpropanamide
CID 16520518
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 16520595
N-(4-bromophenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 3303693
(2R)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-ethylpropanamide
CID 40880784

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 16520633) is N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1cc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3CC(C)C)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is YVIQGFRTNVQZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-12(2)10-27-19-18(21(29)26(4)22(27)30)20(24-13(3)23-19)33-11-17(28)25-14-7-15(31-5)9-16(8-14)32-6/h7-9,12H,10-11H2,1-6H3,(H,25,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 473.56 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 16520633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).