1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol

C14H24N4O2 — CID 50980830

IUPAC1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol
SMILESCOc1cc(NCC(O)CN2CCCCCC2)ncn1
InChIInChI=1S/C14H24N4O2/c1-20-14-8-13(16-11-17-14)15-9-12(19)10-18-6-4-2-3-5-7-18/h8,11-12,19H,2-7,9-10H2,1H3,(H,15,16,17)
InChIKeySCBVLUJCVHKKPP-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.13
Rot. Bonds6

About 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol

1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol (PubChem CID 50980830) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol
PubChem CID50980830
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol
SMILESCOc1cc(NCC(O)CN2CCCCCC2)ncn1
InChIInChI=1S/C14H24N4O2/c1-20-14-8-13(16-11-17-14)15-9-12(19)10-18-6-4-2-3-5-7-18/h8,11-12,19H,2-7,9-10H2,1H3,(H,15,16,17)
InChIKeySCBVLUJCVHKKPP-UHFFFAOYSA-N
XLogP1.13
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol (CID 50980830) is 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol is COc1cc(NCC(O)CN2CCCCCC2)ncn1.
What is the InChIKey of 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol?
The InChIKey is SCBVLUJCVHKKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-20-14-8-13(16-11-17-14)15-9-12(19)10-18-6-4-2-3-5-7-18/h8,11-12,19H,2-7,9-10H2,1H3,(H,15,16,17).
What are the key properties of 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol?
1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol has a molecular weight of 280.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 50980830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).