4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine

C13H23N5 — CID 97189791

IUPAC4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NC[C@H]1CCCCCN1
InChIInChI=1S/C13H23N5/c1-2-10-8-17-13(14)18-12(10)16-9-11-6-4-3-5-7-15-11/h8,11,15H,2-7,9H2,1H3,(H3,14,16,17,18)/t11-/m1/s1
InChIKeyJDGWYTGXGFAMHO-LLVKDONJSA-N
MW249.36 g/mol
LogP1.57
Rot. Bonds4

About 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine

4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine (PubChem CID 97189791) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine
PubChem CID97189791
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine
SMILESCCc1cnc(N)nc1NC[C@H]1CCCCCN1
InChIInChI=1S/C13H23N5/c1-2-10-8-17-13(14)18-12(10)16-9-11-6-4-3-5-7-15-11/h8,11,15H,2-7,9H2,1H3,(H3,14,16,17,18)/t11-/m1/s1
InChIKeyJDGWYTGXGFAMHO-LLVKDONJSA-N
XLogP1.57
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine (CID 97189791) is 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine is CCc1cnc(N)nc1NC[C@H]1CCCCCN1.
What is the InChIKey of 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine?
The InChIKey is JDGWYTGXGFAMHO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H23N5/c1-2-10-8-17-13(14)18-12(10)16-9-11-6-4-3-5-7-15-11/h8,11,15H,2-7,9H2,1H3,(H3,14,16,17,18)/t11-/m1/s1.
What are the key properties of 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine?
4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine has a molecular weight of 249.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[(2R)-azepan-2-yl]methyl]-5-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 97189791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).