6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione

C19H19N5O4 — CID 162645436

IUPAC6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione
SMILESCN1C(O)CN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1O
InChIInChI=1S/C19H19N5O4/c1-23-16(26)8-24(9-17(23)27)12-4-2-11(3-5-12)22-14-6-15(25)18-13(19(14)28)7-20-10-21-18/h2-7,10,16-17,22,26-27H,8-9H2,1H3
InChIKeyWHQWZQNOCBRKFV-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.24
Rot. Bonds3

About 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione

6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione (PubChem CID 162645436) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione.

Molecular Properties

Compound Name6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione
PubChem CID162645436
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione
SMILESCN1C(O)CN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1O
InChIInChI=1S/C19H19N5O4/c1-23-16(26)8-24(9-17(23)27)12-4-2-11(3-5-12)22-14-6-15(25)18-13(19(14)28)7-20-10-21-18/h2-7,10,16-17,22,26-27H,8-9H2,1H3
InChIKeyWHQWZQNOCBRKFV-UHFFFAOYSA-N
XLogP0.24
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione?
The IUPAC name of 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione (CID 162645436) is 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione.
What is the SMILES notation for 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione?
The canonical SMILES for 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione is CN1C(O)CN(c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)CC1O.
What is the InChIKey of 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione?
The InChIKey is WHQWZQNOCBRKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-23-16(26)8-24(9-17(23)27)12-4-2-11(3-5-12)22-14-6-15(25)18-13(19(14)28)7-20-10-21-18/h2-7,10,16-17,22,26-27H,8-9H2,1H3.
What are the key properties of 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione?
6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione has a molecular weight of 381.39 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-dihydroxy-4-methylpiperazin-1-yl)anilino]quinazoline-5,8-dione is sourced from PubChem (CID 162645436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).