4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C20H23N5O4 — CID 133347972

IUPAC4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(OC)c2cc(CCCNc3c(C#N)c(=O)n(C)c(=O)n3C)[nH]c2c1
InChIInChI=1S/C20H23N5O4/c1-24-18(15(11-21)19(26)25(2)20(24)27)22-7-5-6-12-8-14-16(23-12)9-13(28-3)10-17(14)29-4/h8-10,22-23H,5-7H2,1-4H3
InChIKeyVETYEUGZHGOCRA-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.50
Rot. Bonds7

About 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133347972) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133347972
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCOc1cc(OC)c2cc(CCCNc3c(C#N)c(=O)n(C)c(=O)n3C)[nH]c2c1
InChIInChI=1S/C20H23N5O4/c1-24-18(15(11-21)19(26)25(2)20(24)27)22-7-5-6-12-8-14-16(23-12)9-13(28-3)10-17(14)29-4/h8-10,22-23H,5-7H2,1-4H3
InChIKeyVETYEUGZHGOCRA-UHFFFAOYSA-N
XLogP1.50
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133347972) is 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is COc1cc(OC)c2cc(CCCNc3c(C#N)c(=O)n(C)c(=O)n3C)[nH]c2c1.
What is the InChIKey of 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is VETYEUGZHGOCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-24-18(15(11-21)19(26)25(2)20(24)27)22-7-5-6-12-8-14-16(23-12)9-13(28-3)10-17(14)29-4/h8-10,22-23H,5-7H2,1-4H3.
What are the key properties of 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-dimethoxy-1H-indol-2-yl)propylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133347972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).