1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

C23H28N6O3S — CID 5310326

IUPAC1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C23H28N6O3S/c1-15(2)19-24-20-18(22(31)27(4)23(32)26(20)3)21(25-19)33-14-17(30)29-12-10-28(11-13-29)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3
InChIKeyNVSDZAXQOIMJKJ-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.59
Rot. Bonds5

About 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione

1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310326) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310326
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C23H28N6O3S/c1-15(2)19-24-20-18(22(31)27(4)23(32)26(20)3)21(25-19)33-14-17(30)29-12-10-28(11-13-29)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3
InChIKeyNVSDZAXQOIMJKJ-UHFFFAOYSA-N
XLogP1.59
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310326) is 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is CC(C)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NVSDZAXQOIMJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-15(2)19-24-20-18(22(31)27(4)23(32)26(20)3)21(25-19)33-14-17(30)29-12-10-28(11-13-29)16-8-6-5-7-9-16/h5-9,15H,10-14H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 468.58 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-propan-2-ylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).