1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

C18H20N6O3 — CID 91948346

IUPAC1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4cccnc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H20N6O3/c1-22-15-13(17(26)23(2)18(22)27)20-14(21-15)11-5-8-24(9-6-11)16(25)12-4-3-7-19-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyDHUWWQKHUVJUIH-UHFFFAOYSA-N
MW368.40 g/mol
LogP0.38
Rot. Bonds2

About 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (PubChem CID 91948346) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
PubChem CID91948346
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C3CCN(C(=O)c4cccnc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H20N6O3/c1-22-15-13(17(26)23(2)18(22)27)20-14(21-15)11-5-8-24(9-6-11)16(25)12-4-3-7-19-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,21)
InChIKeyDHUWWQKHUVJUIH-UHFFFAOYSA-N
XLogP0.38
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312
8-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948304
1,3-dimethyl-7-[(2R)-4-(pyridine-3-carbonyl)morpholin-2-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 125011324
1-benzyl-3-methyl-7-[(3S)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 125002688
1,3,6-trimethyl-5-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 20932958
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
7-methyl-9-[1-(pyridine-3-carbonyl)piperidin-4-yl]purin-8-one
CID 53181166
1,3-dimethyl-6-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrimidine-2,4-dione
CID 53107470
8-[1-[2-[3-[[6-ethyl-5-(imidazole-1-carbonyl)-2-pyridinyl]methoxy]-2-methylpropoxy]acetyl]piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 167208893
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
1,3-dimethyl-7-[1-(pyridine-4-carbonyl)pyrrolidin-3-yl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 127252071

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione (CID 91948346) is 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C3CCN(C(=O)c4cccnc4)CC3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
The InChIKey is DHUWWQKHUVJUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-22-15-13(17(26)23(2)18(22)27)20-14(21-15)11-5-8-24(9-6-11)16(25)12-4-3-7-19-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,20,21).
What are the key properties of 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione has a molecular weight of 368.40 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 91948346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).