3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol

C14H16BrN3O — CID 116977713

IUPAC3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H16BrN3O/c1-18(7-2-8-19)14-16-9-12(10-17-14)11-3-5-13(15)6-4-11/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyRXROUSRWCMDMKF-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.72
Rot. Bonds5

About 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol

3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol (PubChem CID 116977713) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol
PubChem CID116977713
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)c1ncc(-c2ccc(Br)cc2)cn1
InChIInChI=1S/C14H16BrN3O/c1-18(7-2-8-19)14-16-9-12(10-17-14)11-3-5-13(15)6-4-11/h3-6,9-10,19H,2,7-8H2,1H3
InChIKeyRXROUSRWCMDMKF-UHFFFAOYSA-N
XLogP2.72
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol (CID 116977713) is 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol is CN(CCCO)c1ncc(-c2ccc(Br)cc2)cn1.
What is the InChIKey of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol?
The InChIKey is RXROUSRWCMDMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-18(7-2-8-19)14-16-9-12(10-17-14)11-3-5-13(15)6-4-11/h3-6,9-10,19H,2,7-8H2,1H3.
What are the key properties of 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol?
3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol has a molecular weight of 322.21 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)pyrimidin-2-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 116977713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).