2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one

C20H27N5O2 — CID 143246662

IUPAC2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one
SMILESC/N=C/C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cncnc1
InChIInChI=1S/C20H27N5O2/c1-20(2)6-15-19(17(26)7-20)18(13-8-23-12-24-9-13)14(10-22-3)16(25-15)11-27-5-4-21/h8-10,12,18,25H,4-7,11,21H2,1-3H3/b22-10+
InChIKeyQVGLTOICWXZJGM-LSHDLFTRSA-N
MW369.47 g/mol
LogP1.74
Rot. Bonds6

About 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one

2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 143246662) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID143246662
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one
SMILESC/N=C/C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cncnc1
InChIInChI=1S/C20H27N5O2/c1-20(2)6-15-19(17(26)7-20)18(13-8-23-12-24-9-13)14(10-22-3)16(25-15)11-27-5-4-21/h8-10,12,18,25H,4-7,11,21H2,1-3H3/b22-10+
InChIKeyQVGLTOICWXZJGM-LSHDLFTRSA-N
XLogP1.74
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate;methanesulfonic acid
CID 143018515
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide
CID 143018519
ethane;ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018491
ethyl 2-(2-aminoethoxymethyl)-7,7-dimethyl-5-oxo-4-(4-sulfanylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018517
2-(2-aminoethoxymethyl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 143018487
ethane;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018509
ethyl 2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11539200
ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018513
ethyl 2-(2-aminoethoxymethyl)-4-(4-hydroxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 143018498
2-(2-aminoethoxymethyl)-4-(2-methoxyphenyl)-8,8-dimethyl-5-oxo-4,6,7,9-tetrahydro-1H-cyclohepta[b]pyridine-3-carbonitrile;ethane
CID 143246719
9-(4-butoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 3843763
9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydropyrimido[5,4-b]acridine-5,7,12-trione
CID 72949924

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one (CID 143246662) is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one is C/N=C/C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cncnc1.
What is the InChIKey of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is QVGLTOICWXZJGM-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-20(2)6-15-19(17(26)7-20)18(13-8-23-12-24-9-13)14(10-22-3)16(25-15)11-27-5-4-21/h8-10,12,18,25H,4-7,11,21H2,1-3H3/b22-10+.
What are the key properties of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one?
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 369.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-(methyliminomethyl)-4-pyrimidin-5-yl-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 143246662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).