4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile

C20H21N5O2 — CID 135637653

IUPAC4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)C(c2ccc(C#N)cc2)CC(=O)N3)CC1
InChIInChI=1S/C20H21N5O2/c1-12-6-8-25(9-7-12)20-23-18-17(19(27)24-20)15(10-16(26)22-18)14-4-2-13(11-21)3-5-14/h2-5,12,15H,6-10H2,1H3,(H2,22,23,24,26,27)
InChIKeyLTRPOGZBTCIIKK-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.35
Rot. Bonds2

About 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile

4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 135637653) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID135637653
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCC1CCN(c2nc3c(c(=O)[nH]2)C(c2ccc(C#N)cc2)CC(=O)N3)CC1
InChIInChI=1S/C20H21N5O2/c1-12-6-8-25(9-7-12)20-23-18-17(19(27)24-20)15(10-16(26)22-18)14-4-2-13(11-21)3-5-14/h2-5,12,15H,6-10H2,1H3,(H2,22,23,24,26,27)
InChIKeyLTRPOGZBTCIIKK-UHFFFAOYSA-N
XLogP2.35
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile (CID 135637653) is 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile is CC1CCN(c2nc3c(c(=O)[nH]2)C(c2ccc(C#N)cc2)CC(=O)N3)CC1.
What is the InChIKey of 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is LTRPOGZBTCIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-12-6-8-25(9-7-12)20-23-18-17(19(27)24-20)15(10-16(26)22-18)14-4-2-13(11-21)3-5-14/h2-5,12,15H,6-10H2,1H3,(H2,22,23,24,26,27).
What are the key properties of 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile?
4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 363.42 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 135637653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).