3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C24H31N7O3S — CID 55401865

IUPAC3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCN(c4ccccn4)CC3)nc(C(C)C)nc21
InChIInChI=1S/C24H31N7O3S/c1-5-10-31-21-19(23(33)28(4)24(31)34)22(27-20(26-21)16(2)3)35-15-18(32)30-13-11-29(12-14-30)17-8-6-7-9-25-17/h6-9,16H,5,10-15H2,1-4H3
InChIKeySQLUOBNRLRNFFR-UHFFFAOYSA-N
MW497.63 g/mol
LogP1.86
Rot. Bonds7

About 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione

3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 55401865) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID55401865
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC Name3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCN(c4ccccn4)CC3)nc(C(C)C)nc21
InChIInChI=1S/C24H31N7O3S/c1-5-10-31-21-19(23(33)28(4)24(31)34)22(27-20(26-21)16(2)3)35-15-18(32)30-13-11-29(12-14-30)17-8-6-7-9-25-17/h6-9,16H,5,10-15H2,1-4H3
InChIKeySQLUOBNRLRNFFR-UHFFFAOYSA-N
XLogP1.86
TPSA106.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-2-phenylacetamide
CID 55487575
7-propan-2-yl-1-propyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 55577543
3-methyl-5-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 55604277
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
1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 51320635
1-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanylquinolin-2-one
CID 3236276
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
6-(3-methyl-2,4-dioxo-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylpyridine-2-carbonitrile
CID 133391658
7-cyclopropyl-1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 5310432
4-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
CID 4657240
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 46557397

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 55401865) is 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)N3CCN(c4ccccn4)CC3)nc(C(C)C)nc21.
What is the InChIKey of 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is SQLUOBNRLRNFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-5-10-31-21-19(23(33)28(4)24(31)34)22(27-20(26-21)16(2)3)35-15-18(32)30-13-11-29(12-14-30)17-8-6-7-9-25-17/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 497.63 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-yl-1-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 55401865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).