5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

C25H31N5O3S — CID 5310392

IUPAC5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C25H31N5O3S/c1-4-8-19-26-22-21(24(32)29(3)25(33)28(22)2)23(27-19)34-16-20(31)30-13-11-18(12-14-30)15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3
InChIKeyAVSSLMKBZWUXBN-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.55
Rot. Bonds7

About 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310392) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310392
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C25H31N5O3S/c1-4-8-19-26-22-21(24(32)29(3)25(33)28(22)2)23(27-19)34-16-20(31)30-13-11-18(12-14-30)15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3
InChIKeyAVSSLMKBZWUXBN-UHFFFAOYSA-N
XLogP2.55
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310392) is 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is AVSSLMKBZWUXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-8-19-26-22-21(24(32)29(3)25(33)28(22)2)23(27-19)34-16-20(31)30-13-11-18(12-14-30)15-17-9-6-5-7-10-17/h5-7,9-10,18H,4,8,11-16H2,1-3H3.
What are the key properties of 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 481.62 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-propylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).