5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine

C12H20ClN5S — CID 106327636

IUPAC5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCCN2CCSCC2)n1
InChIInChI=1S/C12H20ClN5S/c1-2-14-12-16-9-10(13)11(17-12)15-3-4-18-5-7-19-8-6-18/h9H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyNDUXVDLJMWLPDV-UHFFFAOYSA-N
MW301.85 g/mol
LogP2.02
Rot. Bonds6

About 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine

5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 106327636) has the molecular formula C12H20ClN5S and a molecular weight of 301.85 g/mol. Its IUPAC name is 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
PubChem CID106327636
Molecular FormulaC12H20ClN5S
Molecular Weight301.85 g/mol
Exact Mass301.11
IUPAC Name5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCCN2CCSCC2)n1
InChIInChI=1S/C12H20ClN5S/c1-2-14-12-16-9-10(13)11(17-12)15-3-4-18-5-7-19-8-6-18/h9H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyNDUXVDLJMWLPDV-UHFFFAOYSA-N
XLogP2.02
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.85
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine (CID 106327636) is 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NCCN2CCSCC2)n1.
What is the InChIKey of 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is NDUXVDLJMWLPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN5S/c1-2-14-12-16-9-10(13)11(17-12)15-3-4-18-5-7-19-8-6-18/h9H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine?
5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 301.85 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-ethyl-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 106327636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).