4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

C18H25N5 — CID 46225988

IUPAC4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccccc2)nc(NCCN2CCCC2)n1
InChIInChI=1S/C18H25N5/c1-15-13-17(20-14-16-7-3-2-4-8-16)22-18(21-15)19-9-12-23-10-5-6-11-23/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H2,19,20,21,22)
InChIKeyJXQNZVVKUDURDP-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.90
Rot. Bonds7

About 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine

4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine (PubChem CID 46225988) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
PubChem CID46225988
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccccc2)nc(NCCN2CCCC2)n1
InChIInChI=1S/C18H25N5/c1-15-13-17(20-14-16-7-3-2-4-8-16)22-18(21-15)19-9-12-23-10-5-6-11-23/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H2,19,20,21,22)
InChIKeyJXQNZVVKUDURDP-UHFFFAOYSA-N
XLogP2.90
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine (CID 46225988) is 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine is Cc1cc(NCc2ccccc2)nc(NCCN2CCCC2)n1.
What is the InChIKey of 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
The InChIKey is JXQNZVVKUDURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c1-15-13-17(20-14-16-7-3-2-4-8-16)22-18(21-15)19-9-12-23-10-5-6-11-23/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine?
4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 311.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-methyl-2-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46225988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).