1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione

C20H28N6O3 — CID 136673330

IUPAC1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione
SMILESCc1c(CN2CCc3c(nc(N4CCCCC4)[nH]c3=O)C2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H28N6O3/c1-13-15(18(28)24(3)20(29)23(13)2)11-25-10-7-14-16(12-25)21-19(22-17(14)27)26-8-5-4-6-9-26/h4-12H2,1-3H3,(H,21,22,27)
InChIKeyMDDSSZIXWDWCBD-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.02
Rot. Bonds3

About 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione

1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione (PubChem CID 136673330) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione
PubChem CID136673330
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione
SMILESCc1c(CN2CCc3c(nc(N4CCCCC4)[nH]c3=O)C2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H28N6O3/c1-13-15(18(28)24(3)20(29)23(13)2)11-25-10-7-14-16(12-25)21-19(22-17(14)27)26-8-5-4-6-9-26/h4-12H2,1-3H3,(H,21,22,27)
InChIKeyMDDSSZIXWDWCBD-UHFFFAOYSA-N
XLogP0.02
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione (CID 136673330) is 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione is Cc1c(CN2CCc3c(nc(N4CCCCC4)[nH]c3=O)C2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is MDDSSZIXWDWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-15(18(28)24(3)20(29)23(13)2)11-25-10-7-14-16(12-25)21-19(22-17(14)27)26-8-5-4-6-9-26/h4-12H2,1-3H3,(H,21,22,27).
What are the key properties of 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione?
1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 400.48 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethyl-5-[(4-oxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 136673330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).