2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine

C15H27N5 — CID 50979317

IUPAC2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
SMILESCc1cnc(NCCN2CCCCCC2)nc1N(C)C
InChIInChI=1S/C15H27N5/c1-13-12-17-15(18-14(13)19(2)3)16-8-11-20-9-6-4-5-7-10-20/h12H,4-11H2,1-3H3,(H,16,17,18)
InChIKeyJBRPOSGPDCXHLB-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.14
Rot. Bonds5

About 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine

2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine (PubChem CID 50979317) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
PubChem CID50979317
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine
SMILESCc1cnc(NCCN2CCCCCC2)nc1N(C)C
InChIInChI=1S/C15H27N5/c1-13-12-17-15(18-14(13)19(2)3)16-8-11-20-9-6-4-5-7-10-20/h12H,4-11H2,1-3H3,(H,16,17,18)
InChIKeyJBRPOSGPDCXHLB-UHFFFAOYSA-N
XLogP2.14
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine (CID 50979317) is 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine is Cc1cnc(NCCN2CCCCCC2)nc1N(C)C.
What is the InChIKey of 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
The InChIKey is JBRPOSGPDCXHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5/c1-13-12-17-15(18-14(13)19(2)3)16-8-11-20-9-6-4-5-7-10-20/h12H,4-11H2,1-3H3,(H,16,17,18).
What are the key properties of 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine?
2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine has a molecular weight of 277.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(azepan-1-yl)ethyl]-4-N,4-N,5-trimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 50979317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).