4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine

C14H25N5 — CID 72845375

IUPAC4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)c1cc(NCC2CCCCCN2)nc(N)n1
InChIInChI=1S/C14H25N5/c1-10(2)12-8-13(19-14(15)18-12)17-9-11-6-4-3-5-7-16-11/h8,10-11,16H,3-7,9H2,1-2H3,(H3,15,17,18,19)
InChIKeyQRKJCKSWQZPQQR-UHFFFAOYSA-N
MW263.39 g/mol
LogP2.13
Rot. Bonds4

About 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine

4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 72845375) has the molecular formula C14H25N5 and a molecular weight of 263.39 g/mol. Its IUPAC name is 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine
PubChem CID72845375
Molecular FormulaC14H25N5
Molecular Weight263.39 g/mol
Exact Mass263.21
IUPAC Name4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)c1cc(NCC2CCCCCN2)nc(N)n1
InChIInChI=1S/C14H25N5/c1-10(2)12-8-13(19-14(15)18-12)17-9-11-6-4-3-5-7-16-11/h8,10-11,16H,3-7,9H2,1-2H3,(H3,15,17,18,19)
InChIKeyQRKJCKSWQZPQQR-UHFFFAOYSA-N
XLogP2.13
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine (CID 72845375) is 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine is CC(C)c1cc(NCC2CCCCCN2)nc(N)n1.
What is the InChIKey of 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is QRKJCKSWQZPQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5/c1-10(2)12-8-13(19-14(15)18-12)17-9-11-6-4-3-5-7-16-11/h8,10-11,16H,3-7,9H2,1-2H3,(H3,15,17,18,19).
What are the key properties of 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine?
4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 263.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(azepan-2-ylmethyl)-6-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 72845375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).