(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate

C18H20N8S2 — CID 71699616

IUPAC(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESNc1nc(N)c2cc(CSC(=S)N3CCN(c4ncccn4)CC3)ccc2n1
InChIInChI=1S/C18H20N8S2/c19-15-13-10-12(2-3-14(13)23-16(20)24-15)11-28-18(27)26-8-6-25(7-9-26)17-21-4-1-5-22-17/h1-5,10H,6-9,11H2,(H4,19,20,23,24)
InChIKeyKLQBWUUFDKUTRI-UHFFFAOYSA-N
MW412.55 g/mol
LogP1.92
Rot. Bonds3

About (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate

(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate (PubChem CID 71699616) has the molecular formula C18H20N8S2 and a molecular weight of 412.55 g/mol. Its IUPAC name is (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
PubChem CID71699616
Molecular FormulaC18H20N8S2
Molecular Weight412.55 g/mol
Exact Mass412.13
IUPAC Name(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
SMILESNc1nc(N)c2cc(CSC(=S)N3CCN(c4ncccn4)CC3)ccc2n1
InChIInChI=1S/C18H20N8S2/c19-15-13-10-12(2-3-14(13)23-16(20)24-15)11-28-18(27)26-8-6-25(7-9-26)17-21-4-1-5-22-17/h1-5,10H,6-9,11H2,(H4,19,20,23,24)
InChIKeyKLQBWUUFDKUTRI-UHFFFAOYSA-N
XLogP1.92
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The IUPAC name of (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate (CID 71699616) is (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate.
What is the SMILES notation for (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The canonical SMILES for (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate is Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ncccn4)CC3)ccc2n1.
What is the InChIKey of (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
The InChIKey is KLQBWUUFDKUTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8S2/c19-15-13-10-12(2-3-14(13)23-16(20)24-15)11-28-18(27)26-8-6-25(7-9-26)17-21-4-1-5-22-17/h1-5,10H,6-9,11H2,(H4,19,20,23,24).
What are the key properties of (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate?
(2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate has a molecular weight of 412.55 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminoquinazolin-6-yl)methyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate is sourced from PubChem (CID 71699616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).