CID 87898589

C19H21AsN4O3 — CID 87898589

IUPAC—
SMILESCOc1c(N2CCC(C([As])CC#N)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C19H21AsN4O3/c1-27-17-15(23-9-7-11(10-23)14(20)6-8-21)5-4-13-16(17)24(12-2-3-12)19(26)22-18(13)25/h4-5,11-12,14H,2-3,6-7,9-10H2,1H3,(H,22,25,26)
InChIKeyGBEIMZIEGURFJR-UHFFFAOYSA-N
MW428.32 g/mol
LogP1.73
Rot. Bonds5

About CID 87898589

CID 87898589 (PubChem CID 87898589) has the molecular formula C19H21AsN4O3 and a molecular weight of 428.32 g/mol.

Molecular Properties

Compound NameCID 87898589
PubChem CID87898589
Molecular FormulaC19H21AsN4O3
Molecular Weight428.32 g/mol
Exact Mass428.08
IUPAC Name—
SMILESCOc1c(N2CCC(C([As])CC#N)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C19H21AsN4O3/c1-27-17-15(23-9-7-11(10-23)14(20)6-8-21)5-4-13-16(17)24(12-2-3-12)19(26)22-18(13)25/h4-5,11-12,14H,2-3,6-7,9-10H2,1H3,(H,22,25,26)
InChIKeyGBEIMZIEGURFJR-UHFFFAOYSA-N
XLogP1.73
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-7-[4-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372277
3-[[1-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]cyclopropyl]-methylamino]propanenitrile
CID 11487054
N-[2-[1-(1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]acetamide;3-(methylamino)propanenitrile
CID 143050429
3-[1-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl-ethylamino]propanenitrile
CID 69451838
1-cyclopropyl-7-[3-[1-(2-isocyanoethylamino)cyclopropyl]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944870
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
5-amino-7-[3-(1-amino-2-isocyano-2-methylpropyl)pyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 58944983
N-[2-[1-(1-cyclopropyl-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(2-isocyanoethylamino)ethyl]acetamide
CID 58945127
3-[[1-(3-amino-1-cyclopropyl-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methylamino]propanenitrile
CID 69451145
3-amino-1-cyclopropyl-7-[3-(1,2-dihydroxyethyl)piperidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 11372720
3-[[1-(1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)-3-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 69447195
1-cyclopropyl-6-fluoro-7-[3-[2-isocyanoethyl(methyl)amino]pyrrolidin-1-yl]-8-methoxyquinazoline-2,4-dione
CID 58944854

Frequently Asked Questions

What is the IUPAC name of CID 87898589?
The IUPAC name of CID 87898589 (CID 87898589) is not available.
What is the SMILES notation for CID 87898589?
The canonical SMILES for CID 87898589 is COc1c(N2CCC(C([As])CC#N)C2)ccc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of CID 87898589?
The InChIKey is GBEIMZIEGURFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21AsN4O3/c1-27-17-15(23-9-7-11(10-23)14(20)6-8-21)5-4-13-16(17)24(12-2-3-12)19(26)22-18(13)25/h4-5,11-12,14H,2-3,6-7,9-10H2,1H3,(H,22,25,26).
What are the key properties of CID 87898589?
CID 87898589 has a molecular weight of 428.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87898589 is sourced from PubChem (CID 87898589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).