2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide

C22H27N5O3S — CID 4794550

IUPAC2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccccc3)nc(C(C)(C)C)nc21
InChIInChI=1S/C22H27N5O3S/c1-6-12-27-17-16(19(29)26(5)21(27)30)18(25-20(24-17)22(2,3)4)31-13-15(28)23-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H,23,28)
InChIKeySJYFDTIUQRKYSP-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.93
Rot. Bonds6

About 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide

2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide (PubChem CID 4794550) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
PubChem CID4794550
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccccc3)nc(C(C)(C)C)nc21
InChIInChI=1S/C22H27N5O3S/c1-6-12-27-17-16(19(29)26(5)21(27)30)18(25-20(24-17)22(2,3)4)31-13-15(28)23-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H,23,28)
InChIKeySJYFDTIUQRKYSP-UHFFFAOYSA-N
XLogP2.93
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4826478
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 16544559
2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(phenylcarbamoyl)acetamide
CID 46623947
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24571260
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 16544582
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16544474
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 16544616
N-[4-(cyanomethyl)phenyl]-2-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 46821792
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 16578803
2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 16959220
N-(1,3-benzodioxol-5-yl)-2-(7-cyclopropyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4786772
7-tert-butyl-1,3-dimethyl-5-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 51142001

Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide (CID 4794550) is 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)Nc3ccccc3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide?
The InChIKey is SJYFDTIUQRKYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-6-12-27-17-16(19(29)26(5)21(27)30)18(25-20(24-17)22(2,3)4)31-13-15(28)23-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H,23,28).
What are the key properties of 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide?
2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide has a molecular weight of 441.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-3-methyl-2,4-dioxo-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 4794550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).