1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

C20H29N4O3S+ — CID 74513150

IUPAC1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCC(C)CC1=C(SCC(=O)N2CCCCC2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C20H29N4O3S/c1-13(2)10-14-11-21-18-16(19(26)23(4)20(27)22(18)3)17(14)28-12-15(25)24-8-6-5-7-9-24/h11,13,16H,5-10,12H2,1-4H3/q+1
InChIKeyUJUULEFTEDSRCI-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.37
Rot. Bonds5

About 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione

1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (PubChem CID 74513150) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
PubChem CID74513150
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione
SMILESCC(C)CC1=C(SCC(=O)N2CCCCC2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1
InChIInChI=1S/C20H29N4O3S/c1-13(2)10-14-11-21-18-16(19(26)23(4)20(27)22(18)3)17(14)28-12-15(25)24-8-6-5-7-9-24/h11,13,16H,5-10,12H2,1-4H3/q+1
InChIKeyUJUULEFTEDSRCI-UHFFFAOYSA-N
XLogP2.37
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione (CID 74513150) is 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is CC(C)CC1=C(SCC(=O)N2CCCCC2)C2C(=O)N(C)C(=O)[N+](C)=C2N=C1.
What is the InChIKey of 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
The InChIKey is UJUULEFTEDSRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N4O3S/c1-13(2)10-14-11-21-18-16(19(26)23(4)20(27)22(18)3)17(14)28-12-15(25)24-8-6-5-7-9-24/h11,13,16H,5-10,12H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione?
1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 405.54 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(2-methylpropyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4aH-pyrido[2,3-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 74513150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).