4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine

C18H24N4 — CID 112889446

IUPAC4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N4/c1-2-7-11-16(10-6-1)21-18-19-13-12-17(22-18)20-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H2,19,20,21,22)
InChIKeyBQCLXOGUDONDIX-UHFFFAOYSA-N
MW296.42 g/mol
LogP4.22
Rot. Bonds5

About 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine

4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine (PubChem CID 112889446) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine
PubChem CID112889446
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C18H24N4/c1-2-7-11-16(10-6-1)21-18-19-13-12-17(22-18)20-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H2,19,20,21,22)
InChIKeyBQCLXOGUDONDIX-UHFFFAOYSA-N
XLogP4.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine (CID 112889446) is 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine is c1ccc(CNc2ccnc(NC3CCCCCC3)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine?
The InChIKey is BQCLXOGUDONDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-2-7-11-16(10-6-1)21-18-19-13-12-17(22-18)20-14-15-8-4-3-5-9-15/h3-5,8-9,12-13,16H,1-2,6-7,10-11,14H2,(H2,19,20,21,22).
What are the key properties of 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine has a molecular weight of 296.42 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-cycloheptylpyrimidine-2,4-diamine is sourced from PubChem (CID 112889446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).