N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine

C13H18ClN3S — CID 63390383

IUPACN-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCCC(CC)N(CCCl)c1ncnc2sccc12
InChIInChI=1S/C13H18ClN3S/c1-3-10(4-2)17(7-6-14)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyIKSNYPBQJKDPGI-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.93
Rot. Bonds6

About N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine

N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 63390383) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine
PubChem CID63390383
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC NameN-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine
SMILESCCC(CC)N(CCCl)c1ncnc2sccc12
InChIInChI=1S/C13H18ClN3S/c1-3-10(4-2)17(7-6-14)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyIKSNYPBQJKDPGI-UHFFFAOYSA-N
XLogP3.93
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine (CID 63390383) is N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine is CCC(CC)N(CCCl)c1ncnc2sccc12.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IKSNYPBQJKDPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-3-10(4-2)17(7-6-14)12-11-5-8-18-13(11)16-9-15-12/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine?
N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 283.83 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-ylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 63390383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).