1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride

C19H28ClN5O3 — CID 45108257

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
SMILESCCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1.[Cl-].[H+]
InChIInChI=1S/C19H27N5O3.ClH/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyNBGBEUITCPENLJ-UHFFFAOYSA-N
MW409.92 g/mol
LogP-0.82
Rot. Bonds5

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride (PubChem CID 45108257) has the molecular formula C19H28ClN5O3 and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
PubChem CID45108257
Molecular FormulaC19H28ClN5O3
Molecular Weight409.92 g/mol
Exact Mass409.19
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
SMILESCCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1.[Cl-].[H+]
InChIInChI=1S/C19H27N5O3.ClH/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyNBGBEUITCPENLJ-UHFFFAOYSA-N
XLogP-0.82
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride with MolForge

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone
CID 22442260
1-[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 51375273
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
CID 163462957
CID 163462957
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-4-hydroxy-5-oxopentanoic acid
CID 91810601
[4-(4-amino-6-cyclobutyloxy-7-methoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 18470634
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;4-fluoro-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 11983365
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride (CID 45108257) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride is CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1.[Cl-].[H+].
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride?
The InChIKey is NBGBEUITCPENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3.ClH/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19;/h11-12H,4-10H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride has a molecular weight of 409.92 g/mol, XLogP of -0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride is sourced from PubChem (CID 45108257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).