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

C19H22N4O3 — CID 3741940

IUPAC1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O3/c1-2-3-10-23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,16,20-21,25H,2-3,8-10H2,1H3,(H,22,24,26)
InChIKeyUXPVXDMDIUSMEC-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.76
Rot. Bonds4

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

1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (PubChem CID 3741940) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
PubChem CID3741940
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O3/c1-2-3-10-23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,16,20-21,25H,2-3,8-10H2,1H3,(H,22,24,26)
InChIKeyUXPVXDMDIUSMEC-UHFFFAOYSA-N
XLogP1.76
TPSA102.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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-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
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
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
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
6-hydroxy-1-prop-2-enyl-2-sulfanylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-4-one
CID 3842424
6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-1-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-dione
CID 4868667
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
1-ethyl-6-hydroxy-5-[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidine-2,4-dione
CID 7068573
1-(4-ethylphenyl)-6-hydroxy-2-sulfanylidene-5-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 1427783

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione (CID 3741940) is 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is CCCCn1c(O)c(C2NCCc3c2[nH]c2ccccc32)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
The InChIKey is UXPVXDMDIUSMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-3-10-23-18(25)14(17(24)22-19(23)26)16-15-12(8-9-20-16)11-6-4-5-7-13(11)21-15/h4-7,16,20-21,25H,2-3,8-10H2,1H3,(H,22,24,26).
What are the key properties of 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione has a molecular weight of 354.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 3741940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).