4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

C18H24ClN5 — CID 113258960

IUPAC4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H24ClN5/c1-2-20-18-21-12-16(19)17(23-18)22-15-8-10-24(11-9-15)13-14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H2,20,21,22,23)
InChIKeyBYSGIJQEKVMISQ-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.64
Rot. Bonds6

About 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine

4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (PubChem CID 113258960) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
PubChem CID113258960
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
SMILESCCNc1ncc(Cl)c(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H24ClN5/c1-2-20-18-21-12-16(19)17(23-18)22-15-8-10-24(11-9-15)13-14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H2,20,21,22,23)
InChIKeyBYSGIJQEKVMISQ-UHFFFAOYSA-N
XLogP3.64
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine (CID 113258960) is 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is CCNc1ncc(Cl)c(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
The InChIKey is BYSGIJQEKVMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5/c1-2-20-18-21-12-16(19)17(23-18)22-15-8-10-24(11-9-15)13-14-6-4-3-5-7-14/h3-7,12,15H,2,8-11,13H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine?
4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine has a molecular weight of 345.88 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylpiperidin-4-yl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 113258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).