1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol

C13H21N3O — CID 112748409

IUPAC1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1c1ccncn1
InChIInChI=1S/C13H21N3O/c1-11(17)9-12-5-3-2-4-8-16(12)13-6-7-14-10-15-13/h6-7,10-12,17H,2-5,8-9H2,1H3
InChIKeyAZVYGMWQQBJCSD-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.00
Rot. Bonds3

About 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol

1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol (PubChem CID 112748409) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol
PubChem CID112748409
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol
SMILESCC(O)CC1CCCCCN1c1ccncn1
InChIInChI=1S/C13H21N3O/c1-11(17)9-12-5-3-2-4-8-16(12)13-6-7-14-10-15-13/h6-7,10-12,17H,2-5,8-9H2,1H3
InChIKeyAZVYGMWQQBJCSD-UHFFFAOYSA-N
XLogP2.00
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol?
The IUPAC name of 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol (CID 112748409) is 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol.
What is the SMILES notation for 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol?
The canonical SMILES for 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol is CC(O)CC1CCCCCN1c1ccncn1.
What is the InChIKey of 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol?
The InChIKey is AZVYGMWQQBJCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(17)9-12-5-3-2-4-8-16(12)13-6-7-14-10-15-13/h6-7,10-12,17H,2-5,8-9H2,1H3.
What are the key properties of 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol?
1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol has a molecular weight of 235.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol is sourced from PubChem (CID 112748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).