N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine

C16H14ClN3O2S — CID 18460238

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2nc(Cl)nc(NCCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H14ClN3O2S/c1-9-7-23-15-13(9)14(19-16(17)20-15)18-5-4-10-2-3-11-12(6-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,18,19,20)
InChIKeyDDMBJEMMIWSWQB-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.04
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 18460238) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID18460238
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1csc2nc(Cl)nc(NCCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C16H14ClN3O2S/c1-9-7-23-15-13(9)14(19-16(17)20-15)18-5-4-10-2-3-11-12(6-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,18,19,20)
InChIKeyDDMBJEMMIWSWQB-UHFFFAOYSA-N
XLogP4.04
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methyl-2-pyrazol-1-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460269
1-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289811
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686849
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethyl-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460065
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460235
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-methylpyrimidin-4-amine;hydrochloride
CID 74220633
1-[4-(1,3-benzodioxol-5-ylmethylamino)-5-methylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 15840510
3,6-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037315
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-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-6-ethylpyrimidin-4-amine;hydrochloride
CID 162332013
4-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 80771958
4-N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloropyrimidine-2,4-diamine
CID 31537868

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine (CID 18460238) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine is Cc1csc2nc(Cl)nc(NCCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is DDMBJEMMIWSWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-9-7-23-15-13(9)14(19-16(17)20-15)18-5-4-10-2-3-11-12(6-10)22-8-21-11/h2-3,6-7H,4-5,8H2,1H3,(H,18,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 347.83 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).