5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine

C9H13BrClN3O2 — CID 58890917

IUPAC5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine
SMILESCOC(OC)C(C)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C9H13BrClN3O2/c1-5(8(15-2)16-3)13-7-6(10)4-12-9(11)14-7/h4-5,8H,1-3H3,(H,12,13,14)
InChIKeyYRWSEYPLLSVYJW-UHFFFAOYSA-N
MW310.58 g/mol
LogP2.31
Rot. Bonds5

About 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine

5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine (PubChem CID 58890917) has the molecular formula C9H13BrClN3O2 and a molecular weight of 310.58 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine
PubChem CID58890917
Molecular FormulaC9H13BrClN3O2
Molecular Weight310.58 g/mol
Exact Mass308.99
IUPAC Name5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine
SMILESCOC(OC)C(C)Nc1nc(Cl)ncc1Br
InChIInChI=1S/C9H13BrClN3O2/c1-5(8(15-2)16-3)13-7-6(10)4-12-9(11)14-7/h4-5,8H,1-3H3,(H,12,13,14)
InChIKeyYRWSEYPLLSVYJW-UHFFFAOYSA-N
XLogP2.31
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine (CID 58890917) is 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine is COC(OC)C(C)Nc1nc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine?
The InChIKey is YRWSEYPLLSVYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClN3O2/c1-5(8(15-2)16-3)13-7-6(10)4-12-9(11)14-7/h4-5,8H,1-3H3,(H,12,13,14).
What are the key properties of 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine?
5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine has a molecular weight of 310.58 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(1,1-dimethoxypropan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 58890917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).