3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione

C20H24N4O2 — CID 67949090

IUPAC3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O
InChIInChI=1S/C20H24N4O2/c1-3-4-11-24-19(25)16(12(2)22-20(24)26)18-17-14(9-10-21-18)13-7-5-6-8-15(13)23-17/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26)
InChIKeyUNZNEFRRUMEAME-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.36
Rot. Bonds4

About 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione

3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 67949090) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID67949090
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O
InChIInChI=1S/C20H24N4O2/c1-3-4-11-24-19(25)16(12(2)22-20(24)26)18-17-14(9-10-21-18)13-7-5-6-8-15(13)23-17/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26)
InChIKeyUNZNEFRRUMEAME-UHFFFAOYSA-N
XLogP2.36
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione (CID 67949090) is 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione is CCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O.
What is the InChIKey of 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is UNZNEFRRUMEAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-4-11-24-19(25)16(12(2)22-20(24)26)18-17-14(9-10-21-18)13-7-5-6-8-15(13)23-17/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26).
What are the key properties of 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione?
3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 352.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67949090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).