4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine

C13H15ClN4S — CID 80961862

IUPAC4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine
SMILESCC(Nc1cc(N)nc(C2CC2)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClN4S/c1-7(9-4-5-10(14)19-9)16-12-6-11(15)17-13(18-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,15,16,17,18)
InChIKeyBSYZSNCNQWLLJR-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.82
Rot. Bonds4

About 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine

4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine (PubChem CID 80961862) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine
PubChem CID80961862
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine
SMILESCC(Nc1cc(N)nc(C2CC2)n1)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClN4S/c1-7(9-4-5-10(14)19-9)16-12-6-11(15)17-13(18-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,15,16,17,18)
InChIKeyBSYZSNCNQWLLJR-UHFFFAOYSA-N
XLogP3.82
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine (CID 80961862) is 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine is CC(Nc1cc(N)nc(C2CC2)n1)c1ccc(Cl)s1.
What is the InChIKey of 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine?
The InChIKey is BSYZSNCNQWLLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-7(9-4-5-10(14)19-9)16-12-6-11(15)17-13(18-12)8-2-3-8/h4-8H,2-3H2,1H3,(H3,15,16,17,18).
What are the key properties of 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine?
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine has a molecular weight of 294.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-cyclopropylpyrimidine-4,6-diamine is sourced from PubChem (CID 80961862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).