N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine

C14H10ClN3O2S — CID 95506943

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
SMILESClc1nc(NCc2ccc3c(c2)OCO3)nc2sccc12
InChIInChI=1S/C14H10ClN3O2S/c15-12-9-3-4-21-13(9)18-14(17-12)16-6-8-1-2-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,16,17,18)
InChIKeyAZNUDSNTZOBDHY-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.69
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine (PubChem CID 95506943) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
PubChem CID95506943
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine
SMILESClc1nc(NCc2ccc3c(c2)OCO3)nc2sccc12
InChIInChI=1S/C14H10ClN3O2S/c15-12-9-3-4-21-13(9)18-14(17-12)16-6-8-1-2-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,16,17,18)
InChIKeyAZNUDSNTZOBDHY-UHFFFAOYSA-N
XLogP3.69
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62905602
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-ethylpyrimidin-2-amine
CID 82460984
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetramethoxyquinazolin-2-amine
CID 21184047
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-7-methylphthalazin-1-amine
CID 20646869
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
4-(1,3-benzodioxol-5-yloxy)-2-chlorothieno[2,3-d]pyrimidine
CID 103319966
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine (CID 95506943) is N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine is Clc1nc(NCc2ccc3c(c2)OCO3)nc2sccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine?
The InChIKey is AZNUDSNTZOBDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-12-9-3-4-21-13(9)18-14(17-12)16-6-8-1-2-10-11(5-8)20-7-19-10/h1-5H,6-7H2,(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine has a molecular weight of 319.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorothieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 95506943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).