methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate

C19H22N4O2 — CID 167814068

IUPACmethyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(NCCCn2c(C)cc3ccccc32)n1
InChIInChI=1S/C19H22N4O2/c1-14-12-15-6-3-4-7-17(15)23(14)11-5-9-20-19-21-10-8-16(22-19)13-18(24)25-2/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3,(H,20,21,22)
InChIKeyFUXUKOFUCFOSMS-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.96
Rot. Bonds7

About methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate

methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate (PubChem CID 167814068) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate
PubChem CID167814068
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namemethyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate
SMILESCOC(=O)Cc1ccnc(NCCCn2c(C)cc3ccccc32)n1
InChIInChI=1S/C19H22N4O2/c1-14-12-15-6-3-4-7-17(15)23(14)11-5-9-20-19-21-10-8-16(22-19)13-18(24)25-2/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3,(H,20,21,22)
InChIKeyFUXUKOFUCFOSMS-UHFFFAOYSA-N
XLogP2.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate (CID 167814068) is methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate is COC(=O)Cc1ccnc(NCCCn2c(C)cc3ccccc32)n1.
What is the InChIKey of methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate?
The InChIKey is FUXUKOFUCFOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-14-12-15-6-3-4-7-17(15)23(14)11-5-9-20-19-21-10-8-16(22-19)13-18(24)25-2/h3-4,6-8,10,12H,5,9,11,13H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate?
methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate has a molecular weight of 338.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2-methylindol-1-yl)propylamino]pyrimidin-4-yl]acetate is sourced from PubChem (CID 167814068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).