N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

C21H18N4O2S2 — CID 44522310

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCc1nc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccsc2)sc1C
InChIInChI=1S/C21H18N4O2S2/c1-12-13(2)29-20(24-12)19-16(15-5-6-28-10-15)9-23-21(25-19)22-8-14-3-4-17-18(7-14)27-11-26-17/h3-7,9-10H,8,11H2,1-2H3,(H,22,23,25)
InChIKeyFQPAGDQPMOOJQN-UHFFFAOYSA-N
MW422.54 g/mol
LogP5.29
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (PubChem CID 44522310) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
PubChem CID44522310
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
SMILESCc1nc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccsc2)sc1C
InChIInChI=1S/C21H18N4O2S2/c1-12-13(2)29-20(24-12)19-16(15-5-6-28-10-15)9-23-21(25-19)22-8-14-3-4-17-18(7-14)27-11-26-17/h3-7,9-10H,8,11H2,1-2H3,(H,22,23,25)
InChIKeyFQPAGDQPMOOJQN-UHFFFAOYSA-N
XLogP5.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine (CID 44522310) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is Cc1nc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ccsc2)sc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
The InChIKey is FQPAGDQPMOOJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-12-13(2)29-20(24-12)19-16(15-5-6-28-10-15)9-23-21(25-19)22-8-14-3-4-17-18(7-14)27-11-26-17/h3-7,9-10H,8,11H2,1-2H3,(H,22,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine has a molecular weight of 422.54 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine is sourced from PubChem (CID 44522310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).