4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

C15H17ClN4 — CID 80789437

IUPAC4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCC2Cc3ccccc32)n1
InChIInChI=1S/C15H17ClN4/c1-2-17-15-19-9-13(16)14(20-15)18-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyIDSUVZMMTLQISD-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.31
Rot. Bonds5

About 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 80789437) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
PubChem CID80789437
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NCC2Cc3ccccc32)n1
InChIInChI=1S/C15H17ClN4/c1-2-17-15-19-9-13(16)14(20-15)18-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,17,18,19,20)
InChIKeyIDSUVZMMTLQISD-UHFFFAOYSA-N
XLogP3.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-hydrazinylpyrimidin-4-amine
CID 80898548
2-[[[5-chloro-2-(ethylamino)pyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 80856601
5-chloro-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80769890
5-chloro-4-N-[1-(2-chlorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80802191
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-3-methylpyridin-2-amine
CID 79717972
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80788757
2-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 80790072
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
5-chloro-2-N-ethyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80784211
ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
CID 60817282
4-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80797379
4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 113258960

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (CID 80789437) is 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NCC2Cc3ccccc32)n1.
What is the InChIKey of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is IDSUVZMMTLQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-17-15-19-9-13(16)14(20-15)18-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11H,2,7-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 288.78 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).