4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one

C18H20N4O2 — CID 89035313

IUPAC4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one
SMILESC=C1C(C2NCCc3c2[nH]c2ccccc32)=C(O)N(C)C(=O)N1C
InChIInChI=1S/C18H20N4O2/c1-10-14(17(23)22(3)18(24)21(10)2)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-7,16,19-20,23H,1,8-9H2,2-3H3
InChIKeyXWTCSNCOQUKPTJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.64
Rot. Bonds1

About 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one

4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one (PubChem CID 89035313) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one
PubChem CID89035313
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one
SMILESC=C1C(C2NCCc3c2[nH]c2ccccc32)=C(O)N(C)C(=O)N1C
InChIInChI=1S/C18H20N4O2/c1-10-14(17(23)22(3)18(24)21(10)2)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-7,16,19-20,23H,1,8-9H2,2-3H3
InChIKeyXWTCSNCOQUKPTJ-UHFFFAOYSA-N
XLogP2.64
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924
(1S)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 1134278
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
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-(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
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
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one?
The IUPAC name of 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one (CID 89035313) is 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one?
The canonical SMILES for 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one is C=C1C(C2NCCc3c2[nH]c2ccccc32)=C(O)N(C)C(=O)N1C.
What is the InChIKey of 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one?
The InChIKey is XWTCSNCOQUKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-10-14(17(23)22(3)18(24)21(10)2)16-15-12(8-9-19-16)11-6-4-5-7-13(11)20-15/h4-7,16,19-20,23H,1,8-9H2,2-3H3.
What are the key properties of 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one?
4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one has a molecular weight of 324.38 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,3-dimethyl-6-methylidene-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 89035313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).