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

C37H42N8O5 — CID 158422850

IUPAC3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O.Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O2.C17H18N4O3/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;1-20-15(22)12(16(23)21(2)17(20)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26);3-6,14,18-19,22H,7-8H2,1-2H3
InChIKeyHARTVPLVOXGYFP-UHFFFAOYSA-N
MW678.79 g/mol
LogP2.87
Rot. Bonds5

About 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 158422850) has the molecular formula C37H42N8O5 and a molecular weight of 678.79 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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID158422850
Molecular FormulaC37H42N8O5
Molecular Weight678.79 g/mol
Exact Mass678.33
IUPAC Name3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O.Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O2.C17H18N4O3/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;1-20-15(22)12(16(23)21(2)17(20)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26);3-6,14,18-19,22H,7-8H2,1-2H3
InChIKeyHARTVPLVOXGYFP-UHFFFAOYSA-N
XLogP2.87
TPSA174.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 52.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione with MolForge

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Related Compounds

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
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 3741940
6-hydroxy-1,3-bis(2-methylpropyl)-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
CID 4965768
6-hydroxy-5-(6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1,3-dimethylpyrimidine-2,4-dione
CID 53450972
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 906929
1-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67949085
1-butyl-6-hydroxy-5-[(1R)-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068480
6-hydroxy-1-propyl-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl]pyrimidine-2,4-dione
CID 7068514
3-ethyl-6-hydroxy-2-prop-2-enylsulfanyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 135795894
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
1-(4-fluorophenyl)-6-hydroxy-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1425229
1-(2-chlorophenyl)-6-hydroxy-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 1427764

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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (CID 158422850) is 3-butyl-6-methyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1H-pyrimidine-2,4-dione;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is CCCCn1c(=O)[nH]c(C)c(C2NCCc3c2[nH]c2ccccc32)c1=O.Cn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)n(C)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is HARTVPLVOXGYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C17H18N4O3/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;1-20-15(22)12(16(23)21(2)17(20)24)14-13-10(7-8-18-14)9-5-3-4-6-11(9)19-13/h5-8,18,21,23H,3-4,9-11H2,1-2H3,(H,22,26);3-6,14,18-19,22H,7-8H2,1-2H3.
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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 678.79 g/mol, XLogP of 2.87, 5 rotatable bonds, 6 hydrogen bond donors, and 10 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;6-hydroxy-1,3-dimethyl-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 158422850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).