1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol

C13H22N4O — CID 72906378

IUPAC1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol
SMILESOC(CNc1ccncn1)CN1CCCCCC1
InChIInChI=1S/C13H22N4O/c18-12(9-15-13-5-6-14-11-16-13)10-17-7-3-1-2-4-8-17/h5-6,11-12,18H,1-4,7-10H2,(H,14,15,16)
InChIKeyAQXKRBAXNBDRHJ-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.13
Rot. Bonds5

About 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol

1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol (PubChem CID 72906378) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol
PubChem CID72906378
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol
SMILESOC(CNc1ccncn1)CN1CCCCCC1
InChIInChI=1S/C13H22N4O/c18-12(9-15-13-5-6-14-11-16-13)10-17-7-3-1-2-4-8-17/h5-6,11-12,18H,1-4,7-10H2,(H,14,15,16)
InChIKeyAQXKRBAXNBDRHJ-UHFFFAOYSA-N
XLogP1.13
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.13
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-(pyrimidin-4-ylamino)propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol (CID 72906378) is 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol is OC(CNc1ccncn1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol?
The InChIKey is AQXKRBAXNBDRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-12(9-15-13-5-6-14-11-16-13)10-17-7-3-1-2-4-8-17/h5-6,11-12,18H,1-4,7-10H2,(H,14,15,16).
What are the key properties of 1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol?
1-(azepan-1-yl)-3-(pyrimidin-4-ylamino)propan-2-ol has a molecular weight of 250.35 g/mol, XLogP of 1.13, 5 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-(pyrimidin-4-ylamino)propan-2-ol is sourced from PubChem (CID 72906378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).