1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol

C16H28N4O — CID 50978652

IUPAC1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol
SMILESCCc1cnc(C)nc1NCC(O)CN1CCCCCC1
InChIInChI=1S/C16H28N4O/c1-3-14-10-17-13(2)19-16(14)18-11-15(21)12-20-8-6-4-5-7-9-20/h10,15,21H,3-9,11-12H2,1-2H3,(H,17,18,19)
InChIKeyNDGFUJFLZKJCPD-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.00
Rot. Bonds6

About 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol

1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol (PubChem CID 50978652) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol
PubChem CID50978652
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol
SMILESCCc1cnc(C)nc1NCC(O)CN1CCCCCC1
InChIInChI=1S/C16H28N4O/c1-3-14-10-17-13(2)19-16(14)18-11-15(21)12-20-8-6-4-5-7-9-20/h10,15,21H,3-9,11-12H2,1-2H3,(H,17,18,19)
InChIKeyNDGFUJFLZKJCPD-UHFFFAOYSA-N
XLogP2.00
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol (CID 50978652) is 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol is CCc1cnc(C)nc1NCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is NDGFUJFLZKJCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c1-3-14-10-17-13(2)19-16(14)18-11-15(21)12-20-8-6-4-5-7-9-20/h10,15,21H,3-9,11-12H2,1-2H3,(H,17,18,19).
What are the key properties of 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol?
1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 292.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(5-ethyl-2-methylpyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 50978652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).