5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

C21H23N5O3S — CID 92571988

IUPAC5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESc1csc(-c2nc(NCCCN3CCOCC3)ncc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H23N5O3S/c1(6-26-7-9-27-10-8-26)4-23-21-24-13-16(19(25-21)20-22-5-11-30-20)15-2-3-17-18(12-15)29-14-28-17/h2-3,5,11-13H,1,4,6-10,14H2,(H,23,24,25)
InChIKeyGWHOMPAEKUDGEW-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.13
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine

5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 92571988) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID92571988
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESc1csc(-c2nc(NCCCN3CCOCC3)ncc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H23N5O3S/c1(6-26-7-9-27-10-8-26)4-23-21-24-13-16(19(25-21)20-22-5-11-30-20)15-2-3-17-18(12-15)29-14-28-17/h2-3,5,11-13H,1,4,6-10,14H2,(H,23,24,25)
InChIKeyGWHOMPAEKUDGEW-UHFFFAOYSA-N
XLogP3.13
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine (CID 92571988) is 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is c1csc(-c2nc(NCCCN3CCOCC3)ncc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is GWHOMPAEKUDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1(6-26-7-9-27-10-8-26)4-23-21-24-13-16(19(25-21)20-22-5-11-30-20)15-2-3-17-18(12-15)29-14-28-17/h2-3,5,11-13H,1,4,6-10,14H2,(H,23,24,25).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine?
5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 425.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 92571988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).