[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride

C19H26ClN5O4 — CID 135958608

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH+]c(N)c2cc1OC.[Cl-]
InChIInChI=1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyIWSWDOUXSCRCKW-UHFFFAOYSA-N
MW423.90 g/mol
LogP-2.52
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride

[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride (PubChem CID 135958608) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride
PubChem CID135958608
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride
SMILESCOc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH+]c(N)c2cc1OC.[Cl-]
InChIInChI=1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyIWSWDOUXSCRCKW-UHFFFAOYSA-N
XLogP-2.52
TPSA104.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 5-2.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrobromide;hydrochloride
CID 140517129
[4-(6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 15818184
[4-(4-amino-7-fluoro-6-methoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 66546959
1-[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 51375273
[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 6200102
[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 70619263
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(5S)-5-methyloxolan-2-yl]methanone
CID 72941989
[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293371
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606
4-methoxy-1-methyl-5-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyridin-2-one
CID 126852228

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride (CID 135958608) is [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride is COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH+]c(N)c2cc1OC.[Cl-].
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride?
The InChIKey is IWSWDOUXSCRCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride?
[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride has a molecular weight of 423.90 g/mol, XLogP of -2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone chloride is sourced from PubChem (CID 135958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).