1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol

C14H22BrN3O — CID 154454519

IUPAC1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol
SMILESCCC(O)C1CCC(N(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN3O/c1-3-13(19)10-4-6-12(7-5-10)18(2)14-16-8-11(15)9-17-14/h8-10,12-13,19H,3-7H2,1-2H3
InChIKeyOIUYMVNEERAJKS-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.01
Rot. Bonds4

About 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol

1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol (PubChem CID 154454519) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol
PubChem CID154454519
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol
SMILESCCC(O)C1CCC(N(C)c2ncc(Br)cn2)CC1
InChIInChI=1S/C14H22BrN3O/c1-3-13(19)10-4-6-12(7-5-10)18(2)14-16-8-11(15)9-17-14/h8-10,12-13,19H,3-7H2,1-2H3
InChIKeyOIUYMVNEERAJKS-UHFFFAOYSA-N
XLogP3.01
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol?
The IUPAC name of 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol (CID 154454519) is 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol.
What is the SMILES notation for 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol?
The canonical SMILES for 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol is CCC(O)C1CCC(N(C)c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol?
The InChIKey is OIUYMVNEERAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-13(19)10-4-6-12(7-5-10)18(2)14-16-8-11(15)9-17-14/h8-10,12-13,19H,3-7H2,1-2H3.
What are the key properties of 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol?
1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol has a molecular weight of 328.25 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromopyrimidin-2-yl)-methylamino]cyclohexyl]propan-1-ol is sourced from PubChem (CID 154454519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).