N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine

C13H17Cl2N3S — CID 114010801

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NC(CC)(CCl)CCl)ncnc2s1
InChIInChI=1S/C13H17Cl2N3S/c1-3-9-5-10-11(16-8-17-12(10)19-9)18-13(4-2,6-14)7-15/h5,8H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyBRDFBCSGZBJRIO-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.29
Rot. Bonds6

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 114010801) has the molecular formula C13H17Cl2N3S and a molecular weight of 318.27 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID114010801
Molecular FormulaC13H17Cl2N3S
Molecular Weight318.27 g/mol
Exact Mass317.05
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NC(CC)(CCl)CCl)ncnc2s1
InChIInChI=1S/C13H17Cl2N3S/c1-3-9-5-10-11(16-8-17-12(10)19-9)18-13(4-2,6-14)7-15/h5,8H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyBRDFBCSGZBJRIO-UHFFFAOYSA-N
XLogP4.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
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-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine (CID 114010801) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(NC(CC)(CCl)CCl)ncnc2s1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BRDFBCSGZBJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3S/c1-3-9-5-10-11(16-8-17-12(10)19-9)18-13(4-2,6-14)7-15/h5,8H,3-4,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 318.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-ethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 114010801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).