6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

C21H22N6OS — CID 10250785

IUPAC6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
SMILESCN1CCN(c2ccc3c(c2)CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1
InChIInChI=1S/C21H22N6OS/c1-25-8-10-26(11-9-25)17-2-3-18-16(12-17)13-27(21(28)23-18)19-14-29-20(24-19)15-4-6-22-7-5-15/h2-7,12,14H,8-11,13H2,1H3,(H,23,28)
InChIKeyHYQOGRUXBWHQDQ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.51
Rot. Bonds3

About 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one

6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (PubChem CID 10250785) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
PubChem CID10250785
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one
SMILESCN1CCN(c2ccc3c(c2)CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1
InChIInChI=1S/C21H22N6OS/c1-25-8-10-26(11-9-25)17-2-3-18-16(12-17)13-27(21(28)23-18)19-14-29-20(24-19)15-4-6-22-7-5-15/h2-7,12,14H,8-11,13H2,1H3,(H,23,28)
InChIKeyHYQOGRUXBWHQDQ-UHFFFAOYSA-N
XLogP3.51
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one (CID 10250785) is 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is CN1CCN(c2ccc3c(c2)CN(c2csc(-c4ccncc4)n2)C(=O)N3)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
The InChIKey is HYQOGRUXBWHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-25-8-10-26(11-9-25)17-2-3-18-16(12-17)13-27(21(28)23-18)19-14-29-20(24-19)15-4-6-22-7-5-15/h2-7,12,14H,8-11,13H2,1H3,(H,23,28).
What are the key properties of 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one?
6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one has a molecular weight of 406.52 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10250785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).